CID 46835536

1261869-76-4

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1C2=C(C=CC(=C2)C#N)C(=O)N1
InChI
InChI=1S/C9H6N2O/c10-4-6-1-2-8-7(3-6)5-11-9(8)12/h1-3H,5H2,(H,11,12)
InChIKey
BLPWHFXOHFISJT-UHFFFAOYSA-N
Compound name
1-oxo-2,3-dihydroisoindole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

158.04802 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.055296 133.5
[M+Na]+ 181.037238 145.2
[M-H]- 157.040744 135.1
[M+NH4]+ 176.081843 153.1
[M+K]+ 197.011178 139.6
[M+H-H2O]+ 141.045280 121.2
[M+HCOO]- 203.046221 151.4
[M+CH3COO]- 217.061871 145.7
[M+Na-2H]- 179.022686 138.9
[M]+ 158.04747142 126.7
[M]- 158.04856858 126.7
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

patents stripe