CID 459312

3-amino-2,4,6-trimethylbenzoic acid

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC1=CC(=C(C(=C1C(=O)O)C)N)C
InChI
InChI=1S/C10H13NO2/c1-5-4-6(2)9(11)7(3)8(5)10(12)13/h4H,11H2,1-3H3,(H,12,13)
InChIKey
RGRYYPYFFJPMIO-UHFFFAOYSA-N
Compound name
3-amino-2,4,6-trimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

179.09464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 137.4
[M+Na]+ 202.08386 146.8
[M-H]- 178.08736 140.4
[M+NH4]+ 197.12846 157.2
[M+K]+ 218.05780 144.4
[M+H-H2O]+ 162.09190 132.4
[M+HCOO]- 224.09284 160.1
[M+CH3COO]- 238.10849 184.8
[M+Na-2H]- 200.06931 139.7
[M]+ 179.09409 137.1
[M]- 179.09519 137.1
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

patents stripe