CID 13381369

2,3-dihydro-1h-isoindole-1-carboxylic acid

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1C2=CC=CC=C2C(N1)C(=O)O
InChI
InChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)
InChIKey
OFKFBEJYOHXPIA-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-isoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

656
Patents

163.06332 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.7
[M+Na]+ 186.05254 140.5
[M-H]- 162.05604 133.3
[M+NH4]+ 181.09714 153.5
[M+K]+ 202.02648 137.2
[M+H-H2O]+ 146.06058 127.2
[M+HCOO]- 208.06152 151.8
[M+CH3COO]- 222.07717 171.7
[M+Na-2H]- 184.03799 137.8
[M]+ 163.06277 129.5
[M]- 163.06387 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe