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]+ 232.096816 152.9
[M+Na]+ 254.078758 162.0
[M-H]- 230.082264 158.6
[M+NH4]+ 249.123363 168.3
[M+K]+ 270.052698 158.4
[M+H-H2O]+ 214.086800 147.2
[M+HCOO]- 276.087741 171.4
[M+CH3COO]- 290.103391 189.0
[M+Na-2H]- 252.064206 156.4
[M]+ 231.08899142 154.5
[M]- 231.09008858 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.