CID 1985327

575469-40-8

Structural Information

Molecular Formula
C22H16Cl2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC(=C(C=C3)Cl)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H16Cl2N4OS/c1-14-2-5-17(6-3-14)28-21(15-8-10-25-11-9-15)26-27-22(28)30-13-20(29)16-4-7-18(23)19(24)12-16/h2-12H,13H2,1H3
InChIKey
GTXQBUDMPFSVMZ-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.04218 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04946 202.5
[M+Na]+ 477.03140 213.8
[M-H]- 453.03490 210.3
[M+NH4]+ 472.07600 209.6
[M+K]+ 493.00534 204.4
[M+H-H2O]+ 437.03944 191.3
[M+HCOO]- 499.04038 206.9
[M+CH3COO]- 513.05603 211.0
[M+Na-2H]- 475.01685 199.6
[M]+ 454.04163 209.3
[M]- 454.04273 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.