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

8
Patents

235.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 153.7
[M+Na]+ 258.110068 159.5
[M-H]- 234.113574 156.0
[M+NH4]+ 253.154673 170.6
[M+K]+ 274.084008 157.7
[M+H-H2O]+ 218.118110 148.0
[M+HCOO]- 280.119051 174.0
[M+CH3COO]- 294.134701 192.0
[M+Na-2H]- 256.095516 157.3
[M]+ 235.12030142 153.8
[M]- 235.12139858 153.8
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