CID 102900

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

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
3
Annotation Hits

0
References

3
Patents

322.1066 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.113876 172.7
[M+Na]+ 345.095818 180.6
[M-H]- 321.099324 182.1
[M+NH4]+ 340.140423 185.6
[M+K]+ 361.069758 176.7
[M+H-H2O]+ 305.103860 162.3
[M+HCOO]- 367.104801 197.8
[M+CH3COO]- 381.120451 213.8
[M+Na-2H]- 343.081266 175.6
[M]+ 322.10605142 174.0
[M]- 322.10714858 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