CID 102900

2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)azo]benzoic acid

Structural Information

Molecular Formula
C17H14N4O3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC=CC=C3
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/h2-10,15H,1H3,(H,23,24)
InChIKey
JHMOLDMNRXZOMQ-UHFFFAOYSA-N
Compound name
2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

322.1066 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11388 172.7
[M+Na]+ 345.09582 180.6
[M-H]- 321.09932 182.1
[M+NH4]+ 340.14042 185.6
[M+K]+ 361.06976 176.7
[M+H-H2O]+ 305.10386 162.3
[M+HCOO]- 367.10480 197.8
[M+CH3COO]- 381.12045 213.8
[M+Na-2H]- 343.08127 175.6
[M]+ 322.10605 174.0
[M]- 322.10715 174.0
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

patents stripe