CID 458081

3-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2,4-triazol-4-yl]-4-methyl-benzoic acid

Structural Information

Molecular Formula
C22H15ClN4O4
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2C(=NN=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H15ClN4O4/c1-13-2-3-16(22(28)29)12-19(13)26-20(14-4-8-17(23)9-5-14)24-25-21(26)15-6-10-18(11-7-15)27(30)31/h2-12H,1H3,(H,28,29)
InChIKey
LXMQEINZPWJKNL-UHFFFAOYSA-N
Compound name
3-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2,4-triazol-4-yl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0782 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.08548 200.9
[M+Na]+ 457.06742 208.2
[M-H]- 433.07092 209.4
[M+NH4]+ 452.11202 206.5
[M+K]+ 473.04136 197.0
[M+H-H2O]+ 417.07546 193.7
[M+HCOO]- 479.07640 215.5
[M+CH3COO]- 493.09205 219.6
[M+Na-2H]- 455.05287 202.6
[M]+ 434.07765 202.1
[M]- 434.07875 202.1
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.