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]+ 257.12848 158.8
[M+Na]+ 279.11042 166.4
[M-H]- 255.11392 164.5
[M+NH4]+ 274.15502 174.6
[M+K]+ 295.08436 162.2
[M+H-H2O]+ 239.11846 151.4
[M+HCOO]- 301.11940 182.3
[M+CH3COO]- 315.13505 201.0
[M+Na-2H]- 277.09587 161.4
[M]+ 256.12065 157.1
[M]- 256.12175 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.