CID 1393651

477332-94-8

Structural Information

Molecular Formula
C25H22ClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)NC(=O)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClN5O2S/c1-16-3-13-22(14-4-16)31-24(18-5-7-19(26)8-6-18)29-30-25(31)34-15-23(33)28-21-11-9-20(10-12-21)27-17(2)32/h3-14H,15H2,1-2H3,(H,27,32)(H,28,33)
InChIKey
LGGZHDQAMKSLMB-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.1183 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12558 216.3
[M+Na]+ 514.10752 231.1
[M+NH4]+ 509.15212 222.2
[M+K]+ 530.08146 222.5
[M-H]- 490.11102 223.5
[M+Na-2H]- 512.09297 226.2
[M]+ 491.11775 221.1
[M]- 491.11885 221.1
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.