CID 506050

28547-07-1

Structural Information

Molecular Formula
C11H13NO3
SMILES
CC(C)C(=O)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKey
OMWFUEUNNVEJQA-UHFFFAOYSA-N
Compound name
4-(2-methylpropanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

43
Patents

207.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 145.2
[M+Na]+ 230.07876 151.1
[M-H]- 206.08226 147.6
[M+NH4]+ 225.12336 163.0
[M+K]+ 246.05270 149.7
[M+H-H2O]+ 190.08680 139.2
[M+HCOO]- 252.08774 166.7
[M+CH3COO]- 266.10339 187.2
[M+Na-2H]- 228.06421 147.7
[M]+ 207.08899 144.5
[M]- 207.09009 144.5
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