CID 236021

4-amino-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC1=CC(=CC(=C1N)C)C(=O)O
InChI
InChI=1S/C9H11NO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
NZEOOPXCKUWJDQ-UHFFFAOYSA-N
Compound name
4-amino-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

186
Patents

165.07898 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 133.3
[M+Na]+ 188.068198 142.3
[M-H]- 164.071704 136.2
[M+NH4]+ 183.112803 153.4
[M+K]+ 204.042138 140.1
[M+H-H2O]+ 148.076240 128.2
[M+HCOO]- 210.077181 156.4
[M+CH3COO]- 224.092831 180.5
[M+Na-2H]- 186.053646 136.9
[M]+ 165.07843142 132.3
[M]- 165.07952858 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe