CID 84381

3-iminoisoindolinone

Structural Information

Molecular Formula
C8H6N2O
SMILES
C1=CC=C2C(=C1)C(=NC2=O)N
InChI
InChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKey
MMBYJYAFFGKUDC-UHFFFAOYSA-N
Compound name
3-aminoisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1551
Patents

146.04802 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.055296 125.5
[M+Na]+ 169.037238 136.1
[M-H]- 145.040744 129.2
[M+NH4]+ 164.081843 148.3
[M+K]+ 185.011178 133.2
[M+H-H2O]+ 129.045280 119.7
[M+HCOO]- 191.046221 150.7
[M+CH3COO]- 205.061871 175.8
[M+Na-2H]- 167.022686 133.0
[M]+ 146.04747142 125.0
[M]- 146.04856858 125.0
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