CID 16775896

3-methyl-4-(3-methylbutanamido)benzoic acid

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1=C(C=CC(=C1)C(=O)O)NC(=O)CC(C)C
InChI
InChI=1S/C13H17NO3/c1-8(2)6-12(15)14-11-5-4-10(13(16)17)7-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
PMMPHKBLAPVUBN-UHFFFAOYSA-N
Compound name
3-methyl-4-(3-methylbutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 153.8
[M+Na]+ 258.11007 159.7
[M-H]- 234.11357 156.2
[M+NH4]+ 253.15467 170.7
[M+K]+ 274.08401 157.9
[M+H-H2O]+ 218.11811 147.6
[M+HCOO]- 280.11905 174.6
[M+CH3COO]- 294.13470 194.5
[M+Na-2H]- 256.09552 154.5
[M]+ 235.12030 154.2
[M]- 235.12140 154.2
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

No patent data available for this compound.