303103-06-2 (C23H25N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25N5O4S/c1-5-28-22(18-8-10-19(31-4)11-9-18)26-27-23(28)33-14-21(30)25-24-15(2)17-6-12-20(13-7-17)32-16(3)29/h6-13H,5,14H2,1-4H3,(H,25,30)/b24-15-

InChIKey

FWFMBVISWYZJID-IWIPYMOSSA-N

Compound name

[4-[(Z)-N-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] 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]+	468.169996	212.2
[M+Na]+	490.151938	217.7
[M-H]-	466.155444	219.9
[M+NH4]+	485.196543	218.4
[M+K]+	506.125878	213.3
[M+H-H2O]+	450.159980	201.1
[M+HCOO]-	512.160921	228.5
[M+CH3COO]-	526.176571	239.6
[M+Na-2H]-	488.137386	209.5
[M]+	467.16217142	219.7
[M]-	467.16326858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.169996

212.2

[M+Na]+

490.151938

217.7

[M-H]-

466.155444

219.9

[M+NH4]+

485.196543

218.4

[M+K]+

506.125878

213.3

[M+H-H2O]+

450.159980

201.1

[M+HCOO]-

512.160921

228.5

[M+CH3COO]-

526.176571

239.6

[M+Na-2H]-

488.137386

209.5

[M]+

467.16217142

219.7

[M]-

467.16326858

219.7

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

303103-06-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe