CID 1144596

Brn 5161062

Structural Information

Molecular Formula
C23H21N5OS
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)C
InChI
InChI=1S/C23H21N5OS/c1-16-7-6-10-20(17(16)2)25-21(29)15-30-23-27-26-22(18-11-13-24-14-12-18)28(23)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,25,29)
InChIKey
SYJCGPDGKGXTEQ-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14667 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15395 199.5
[M+Na]+ 438.13589 208.2
[M-H]- 414.13939 207.9
[M+NH4]+ 433.18049 206.2
[M+K]+ 454.10983 199.7
[M+H-H2O]+ 398.14393 187.8
[M+HCOO]- 460.14487 214.5
[M+CH3COO]- 474.16052 208.1
[M+Na-2H]- 436.12134 199.1
[M]+ 415.14612 202.3
[M]- 415.14722 202.3
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.