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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.128126	153.8
[M+Na]+	258.110068	159.7
[M-H]-	234.113574	156.2
[M+NH4]+	253.154673	170.7
[M+K]+	274.084008	157.9
[M+H-H2O]+	218.118110	147.6
[M+HCOO]-	280.119051	174.6
[M+CH3COO]-	294.134701	194.5
[M+Na-2H]-	256.095516	154.5
[M]+	235.12030142	154.2
[M]-	235.12139858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.