CID 44579994

935269-27-5

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1C2=C(C(=CC=C2)C(=O)O)C(=O)N1
InChI
InChI=1S/C9H7NO3/c11-8-7-5(4-10-8)2-1-3-6(7)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
SONYZPKBPBFLSS-UHFFFAOYSA-N
Compound name
3-oxo-1,2-dihydroisoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

177.04259 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 134.1
[M+Na]+ 200.031808 143.0
[M-H]- 176.035314 135.1
[M+NH4]+ 195.076413 154.5
[M+K]+ 216.005748 139.7
[M+H-H2O]+ 160.039850 128.9
[M+HCOO]- 222.040791 153.6
[M+CH3COO]- 236.056441 174.2
[M+Na-2H]- 198.017256 138.6
[M]+ 177.04204142 132.0
[M]- 177.04313858 132.0
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