CID 10199

480-91-1

Structural Information

Molecular Formula
C8H7NO
SMILES
C1C2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
InChIKey
PXZQEOJJUGGUIB-UHFFFAOYSA-N
Compound name
2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

50
References

95610
Patents

133.05276 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 123.9
[M+Na]+ 156.04198 133.0
[M-H]- 132.04548 126.0
[M+NH4]+ 151.08658 146.8
[M+K]+ 172.01592 129.8
[M+H-H2O]+ 116.05002 118.5
[M+HCOO]- 178.05096 145.8
[M+CH3COO]- 192.06661 138.1
[M+Na-2H]- 154.02743 131.2
[M]+ 133.05221 121.4
[M]- 133.05331 121.4
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