CID 162386

O-(5-hydroxy-3-methyl-1-phenyl-4-pyrazolylazo)benzoic acid

Structural Information

Molecular Formula
C17H14N4O3
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H14N4O3/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24/h2-10,20H,1H3,(H,23,24)
InChIKey
FEAMVHMFWBXBOJ-UHFFFAOYSA-N
Compound name
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

167
Patents

322.1066 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11388 172.3
[M+Na]+ 345.09582 180.8
[M-H]- 321.09932 180.7
[M+NH4]+ 340.14042 184.6
[M+K]+ 361.06976 175.9
[M+H-H2O]+ 305.10386 162.2
[M+HCOO]- 367.10480 197.3
[M+CH3COO]- 381.12045 211.2
[M+Na-2H]- 343.08127 175.8
[M]+ 322.10605 173.2
[M]- 322.10715 173.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe