CID 3135222

332922-96-0

Structural Information

Molecular Formula
C23H19N5O3S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C23H19N5O3S/c1-16-11-13-17(14-12-16)22-25-26-23(27(22)18-7-3-2-4-8-18)32-15-21(29)24-19-9-5-6-10-20(19)28(30)31/h2-14H,15H2,1H3,(H,24,29)
InChIKey
IVZNBAYWOVBYOV-UHFFFAOYSA-N
Compound name
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.12085 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12813 203.0
[M+Na]+ 468.11007 208.1
[M-H]- 444.11357 212.4
[M+NH4]+ 463.15467 208.1
[M+K]+ 484.08401 196.7
[M+H-H2O]+ 428.11811 195.5
[M+HCOO]- 490.11905 219.8
[M+CH3COO]- 504.13470 224.4
[M+Na-2H]- 466.09552 205.7
[M]+ 445.12030 202.9
[M]- 445.12140 202.9
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.