CID 18071250

4-[(2,2-dimethylpropanamido)methyl]benzoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)(C)C(=O)NCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
BFCDDEYQCCNMGV-UHFFFAOYSA-N
Compound name
4-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

235.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.4
[M+Na]+ 258.11007 163.8
[M+NH4]+ 253.15467 160.4
[M+K]+ 274.08401 160.0
[M-H]- 234.11357 154.3
[M+Na-2H]- 256.09552 158.6
[M]+ 235.12030 155.4
[M]- 235.12140 155.4
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