CID 20405954

2h-isoindole-1-carboxylic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC2=CNC(=C2C=C1)C(=O)O
InChI
InChI=1S/C9H7NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-5,10H,(H,11,12)
InChIKey
CZTREFQQQAJNFV-UHFFFAOYSA-N
Compound name
2H-isoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

161.04768 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 129.8
[M+Na]+ 184.03690 139.7
[M-H]- 160.04040 131.2
[M+NH4]+ 179.08150 150.9
[M+K]+ 200.01084 135.9
[M+H-H2O]+ 144.04494 124.4
[M+HCOO]- 206.04588 151.9
[M+CH3COO]- 220.06153 171.1
[M+Na-2H]- 182.02235 136.9
[M]+ 161.04713 129.5
[M]- 161.04823 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