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]+ 416.153946 199.5
[M+Na]+ 438.135888 208.2
[M-H]- 414.139394 207.9
[M+NH4]+ 433.180493 206.2
[M+K]+ 454.109828 199.7
[M+H-H2O]+ 398.143930 187.8
[M+HCOO]- 460.144871 214.5
[M+CH3COO]- 474.160521 208.1
[M+Na-2H]- 436.121336 199.1
[M]+ 415.14612142 202.3
[M]- 415.14721858 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.