CID 546440

3-(2,2-dimethylpropanamido)benzoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C)(C)C(=O)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey
HGYDTYONFLKGIQ-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylpropanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

221.1052 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.0
[M+Na]+ 244.09442 155.3
[M-H]- 220.09792 151.5
[M+NH4]+ 239.13902 166.5
[M+K]+ 260.06836 153.7
[M+H-H2O]+ 204.10246 143.5
[M+HCOO]- 266.10340 169.7
[M+CH3COO]- 280.11905 188.9
[M+Na-2H]- 242.07987 153.1
[M]+ 221.10465 148.8
[M]- 221.10575 148.8
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