CID 422478

Isoindoline

Structural Information

Molecular Formula
C8H9N
SMILES
C1C2=CC=CC=C2CN1
InChI
InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
InChIKey
GWVMLCQWXVFZCN-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-isoindole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

129867
Patents

119.0735 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.08078 121.9
[M+Na]+ 142.06272 129.8
[M-H]- 118.06622 123.6
[M+NH4]+ 137.10732 145.1
[M+K]+ 158.03666 126.8
[M+H-H2O]+ 102.07076 116.2
[M+HCOO]- 164.07170 143.4
[M+CH3COO]- 178.08735 135.8
[M+Na-2H]- 140.04817 129.9
[M]+ 119.07295 118.2
[M]- 119.07405 118.2
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