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]+ 324.13426 174.4
[M+Na]+ 346.11620 183.5
[M-H]- 322.11970 181.7
[M+NH4]+ 341.16080 186.7
[M+K]+ 362.09014 178.2
[M+H-H2O]+ 306.12424 165.0
[M+HCOO]- 368.12518 196.3
[M+CH3COO]- 382.14083 209.3
[M+Na-2H]- 344.10165 175.5
[M]+ 323.12643 175.8
[M]- 323.12753 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.