CID 3842053

618441-40-0

Structural Information

Molecular Formula
C24H21ClN4OS
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)CNC4=CC=CC=C4
InChI
InChI=1S/C24H21ClN4OS/c1-17-6-5-9-21(14-17)29-23(15-26-20-7-3-2-4-8-20)27-28-24(29)31-16-22(30)18-10-12-19(25)13-11-18/h2-14,26H,15-16H2,1H3
InChIKey
XNIDYHVROLMDPM-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11246 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11974 205.8
[M+Na]+ 471.10168 214.4
[M-H]- 447.10518 215.0
[M+NH4]+ 466.14628 213.4
[M+K]+ 487.07562 205.1
[M+H-H2O]+ 431.10972 194.6
[M+HCOO]- 493.11066 217.1
[M+CH3COO]- 507.12631 214.2
[M+Na-2H]- 469.08713 204.5
[M]+ 448.11191 210.8
[M]- 448.11301 210.8
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.