CID 4108876

3-(4-chloro-phenyl)-5-(4-nitro-phenyl)-4-phenyl-4h-(1,2,4)triazole

Structural Information

Molecular Formula
C20H13ClN4O2
SMILES
C1=CC=C(C=C1)N2C(=NN=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H13ClN4O2/c21-16-10-6-14(7-11-16)19-22-23-20(24(19)17-4-2-1-3-5-17)15-8-12-18(13-9-15)25(26)27/h1-13H
InChIKey
YRUWHARBQSANBQ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0727 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07998 188.1
[M+Na]+ 399.06192 195.8
[M-H]- 375.06542 197.1
[M+NH4]+ 394.10652 196.5
[M+K]+ 415.03586 184.1
[M+H-H2O]+ 359.06996 180.3
[M+HCOO]- 421.07090 205.3
[M+CH3COO]- 435.08655 209.8
[M+Na-2H]- 397.04737 192.8
[M]+ 376.07215 188.1
[M]- 376.07325 188.1
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.