CID 2941839

3-methyl-2-[(4-methylphenyl)formamido]butanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

235.12085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 154.4
[M+Na]+ 258.110068 159.2
[M-H]- 234.113574 156.5
[M+NH4]+ 253.154673 170.9
[M+K]+ 274.084008 157.9
[M+H-H2O]+ 218.118110 148.2
[M+HCOO]- 280.119051 174.2
[M+CH3COO]- 294.134701 194.2
[M+Na-2H]- 256.095516 154.6
[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

literature stripe

Patent stripe

patents stripe