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]+ 446.128126 203.0
[M+Na]+ 468.110068 208.1
[M-H]- 444.113574 212.4
[M+NH4]+ 463.154673 208.1
[M+K]+ 484.084008 196.7
[M+H-H2O]+ 428.118110 195.5
[M+HCOO]- 490.119051 219.8
[M+CH3COO]- 504.134701 224.4
[M+Na-2H]- 466.095516 205.7
[M]+ 445.12030142 202.9
[M]- 445.12139858 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.