CID 1887136

476486-04-1

Structural Information

Molecular Formula
C24H21ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H21ClN4OS/c1-16-7-13-20(14-8-16)29-23(18-9-11-19(25)12-10-18)27-28-24(29)31-15-22(30)26-21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKey
QKGGEQBLXJPEHM-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11246 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11974 207.1
[M+Na]+ 471.10168 216.7
[M-H]- 447.10518 216.7
[M+NH4]+ 466.14628 215.1
[M+K]+ 487.07562 207.4
[M+H-H2O]+ 431.10972 196.2
[M+HCOO]- 493.11066 218.4
[M+CH3COO]- 507.12631 215.8
[M+Na-2H]- 469.08713 205.0
[M]+ 448.11191 212.5
[M]- 448.11301 212.5
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.