CID 43170110

4-(2-cyclopropylacetamido)benzoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CC1CC(=O)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c14-11(7-8-1-2-8)13-10-5-3-9(4-6-10)12(15)16/h3-6,8H,1-2,7H2,(H,13,14)(H,15,16)
InChIKey
BWPKOJMRXGLQQD-UHFFFAOYSA-N
Compound name
4-[(2-cyclopropylacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 144.2
[M+Na]+ 242.07876 151.9
[M-H]- 218.08226 150.5
[M+NH4]+ 237.12336 156.7
[M+K]+ 258.05270 148.3
[M+H-H2O]+ 202.08680 137.7
[M+HCOO]- 264.08774 167.0
[M+CH3COO]- 278.10339 190.8
[M+Na-2H]- 240.06421 148.4
[M]+ 219.08899 145.9
[M]- 219.09009 145.9
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.