CID 36211

Brn 0699796

Structural Information

Molecular Formula
C18H17N3O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H17N3O3/c1-12-16(19-14-10-8-13(9-11-14)18(23)24)17(22)21(20(12)2)15-6-4-3-5-7-15/h3-11,19H,1-2H3,(H,23,24)
InChIKey
RLMROJFOKGLOEJ-UHFFFAOYSA-N
Compound name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12698 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.134256 174.4
[M+Na]+ 346.116198 183.5
[M-H]- 322.119704 181.7
[M+NH4]+ 341.160803 186.7
[M+K]+ 362.090138 178.2
[M+H-H2O]+ 306.124240 165.0
[M+HCOO]- 368.125181 196.3
[M+CH3COO]- 382.140831 209.3
[M+Na-2H]- 344.101646 175.5
[M]+ 323.12643142 175.8
[M]- 323.12752858 175.8
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.