CID 3161224

876890-63-0

Structural Information

Molecular Formula
C13H15NO4
SMILES
CC1=C(C=CC=C1NC(=O)C2CCCO2)C(=O)O
InChI
InChI=1S/C13H15NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
BRKAIKMVNULTPQ-UHFFFAOYSA-N
Compound name
2-methyl-3-(oxolane-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.10011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 156.3
[M+Na]+ 272.08933 165.3
[M+NH4]+ 267.13393 162.6
[M+K]+ 288.06327 163.5
[M-H]- 248.09283 159.3
[M+Na-2H]- 270.07478 159.9
[M]+ 249.09956 158.0
[M]- 249.10066 158.0
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.