4-{(e)-[({[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}-2-methoxyphenyl acetate (C23H25N5O5S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C23H25N5O5S/c1-5-28-22(17-7-9-18(31-3)10-8-17)26-27-23(28)34-14-21(30)25-24-13-16-6-11-19(33-15(2)29)20(12-16)32-4/h6-13H,5,14H2,1-4H3,(H,25,30)/b24-13+

InChIKey

TUMAPANTSIMMHO-ZMOGYAJESA-N

Compound name

[4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.164926	215.1
[M+Na]+	506.146868	221.4
[M-H]-	482.150374	223.0
[M+NH4]+	501.191473	220.9
[M+K]+	522.120808	217.1
[M+H-H2O]+	466.154910	203.9
[M+HCOO]-	528.155851	232.6
[M+CH3COO]-	542.171501	242.2
[M+Na-2H]-	504.132316	213.0
[M]+	483.15710142	224.8
[M]-	483.15819858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.164926

215.1

[M+Na]+

506.146868

221.4

[M-H]-

482.150374

223.0

[M+NH4]+

501.191473

220.9

[M+K]+

522.120808

217.1

[M+H-H2O]+

466.154910

203.9

[M+HCOO]-

528.155851

232.6

[M+CH3COO]-

542.171501

242.2

[M+Na-2H]-

504.132316

213.0

[M]+

483.15710142

224.8

[M]-

483.15819858

224.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-{(e)-[({[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}-2-methoxyphenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe