CID 175425

Dtxsid201340392

Structural Information

Molecular Formula
C18H16N4O3
SMILES
CC1=CC(=CC=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H16N4O3/c1-11-6-5-7-13(10-11)22-17(23)16(12(2)21-22)20-19-15-9-4-3-8-14(15)18(24)25/h3-10,21H,1-2H3,(H,24,25)
InChIKey
HUWIIGRKWCNUAD-UHFFFAOYSA-N
Compound name
2-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12225 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12953 177.3
[M+Na]+ 359.11147 186.2
[M-H]- 335.11497 186.0
[M+NH4]+ 354.15607 189.4
[M+K]+ 375.08541 181.2
[M+H-H2O]+ 319.11951 167.3
[M+HCOO]- 381.12045 201.9
[M+CH3COO]- 395.13610 215.5
[M+Na-2H]- 357.09692 179.5
[M]+ 336.12170 179.0
[M]- 336.12280 179.0
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

No patent data available for this compound.