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 155.5
[M+Na]+ 272.08933 160.8
[M-H]- 248.09283 161.5
[M+NH4]+ 267.13393 171.8
[M+K]+ 288.06327 159.7
[M+H-H2O]+ 232.09737 149.1
[M+HCOO]- 294.09831 175.9
[M+CH3COO]- 308.11396 192.2
[M+Na-2H]- 270.07478 156.9
[M]+ 249.09956 154.0
[M]- 249.10066 154.0
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.