CID 62231698

1-(isoindoline-2-carbonyl)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CC1(C(=O)N2CC3=CC=CC=C3C2)C(=O)O
InChI
InChI=1S/C13H13NO3/c15-11(13(5-6-13)12(16)17)14-7-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,16,17)
InChIKey
RENDIPWTRHVRMG-UHFFFAOYSA-N
Compound name
1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 152.9
[M+Na]+ 254.07876 162.0
[M-H]- 230.08226 158.6
[M+NH4]+ 249.12336 168.3
[M+K]+ 270.05270 158.4
[M+H-H2O]+ 214.08680 147.2
[M+HCOO]- 276.08774 171.4
[M+CH3COO]- 290.10339 189.0
[M+Na-2H]- 252.06421 156.4
[M]+ 231.08899 154.5
[M]- 231.09009 154.5
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.