CID 3604176

763106-32-7

Structural Information

Molecular Formula
C22H18ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H18ClN5OS/c1-15-2-6-18(7-3-15)25-20(29)14-30-22-27-26-21(16-10-12-24-13-11-16)28(22)19-8-4-17(23)5-9-19/h2-13H,14H2,1H3,(H,25,29)
InChIKey
QLXKKARAYLHAJM-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.09207 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09935 201.0
[M+Na]+ 458.08129 218.0
[M+NH4]+ 453.12589 208.1
[M+K]+ 474.05523 208.4
[M-H]- 434.08479 208.0
[M+Na-2H]- 456.06674 212.3
[M]+ 435.09152 206.3
[M]- 435.09262 206.3
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.