CID 16740477

3-amino-2-(3,5-dimethylphenylamino)benzoic acid

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CC1=CC(=CC(=C1)NC2=C(C=CC=C2N)C(=O)O)C
InChI
InChI=1S/C15H16N2O2/c1-9-6-10(2)8-11(7-9)17-14-12(15(18)19)4-3-5-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)
InChIKey
XMZDOYVKQBUTHQ-UHFFFAOYSA-N
Compound name
3-amino-2-(3,5-dimethylanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.1212 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.128476 158.8
[M+Na]+ 279.110418 166.4
[M-H]- 255.113924 164.5
[M+NH4]+ 274.155023 174.6
[M+K]+ 295.084358 162.2
[M+H-H2O]+ 239.118460 151.4
[M+HCOO]- 301.119401 182.3
[M+CH3COO]- 315.135051 201.0
[M+Na-2H]- 277.095866 161.4
[M]+ 256.12065142 157.1
[M]- 256.12174858 157.1
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.