575458-89-8 (C24H21N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C5=CC=CO5

InChI

InChI=1S/C24H21N5O2S2/c1-3-29-22(19-5-4-12-31-19)27-28-24(29)32-14-21(30)25-17-9-7-16(8-10-17)23-26-18-11-6-15(2)13-20(18)33-23/h4-13H,3,14H2,1-2H3,(H,25,30)

InChIKey

QRYRHLPHANFOSM-UHFFFAOYSA-N

Compound name

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

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]+	476.120956	209.2
[M+Na]+	498.102898	222.8
[M-H]-	474.106404	222.1
[M+NH4]+	493.147503	219.0
[M+K]+	514.076838	216.6
[M+H-H2O]+	458.110940	203.2
[M+HCOO]-	520.111881	223.8
[M+CH3COO]-	534.127531	219.9
[M+Na-2H]-	496.088346	205.5
[M]+	475.11313142	220.2
[M]-	475.11422858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.120956

209.2

[M+Na]+

498.102898

222.8

[M-H]-

474.106404

222.1

[M+NH4]+

493.147503

219.0

[M+K]+

514.076838

216.6

[M+H-H2O]+

458.110940

203.2

[M+HCOO]-

520.111881

223.8

[M+CH3COO]-

534.127531

219.9

[M+Na-2H]-

496.088346

205.5

[M]+

475.11313142

220.2

[M]-

475.11422858

220.2

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

575458-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe