CID 3013853

2h-isoindole

Structural Information

Molecular Formula
C8H7N
SMILES
C1=CC2=CNC=C2C=C1
InChI
InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H
InChIKey
VHMICKWLTGFITH-UHFFFAOYSA-N
Compound name
2H-isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4680
References

132781
Patents

117.057846 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 118.6
[M+Na]+ 140.047064 128.7
[M-H]- 116.050570 121.1
[M+NH4]+ 135.091669 142.2
[M+K]+ 156.021004 125.2
[M+H-H2O]+ 100.055106 113.1
[M+HCOO]- 162.056047 143.0
[M+CH3COO]- 176.071697 133.7
[M+Na-2H]- 138.032512 128.8
[M]+ 117.05729742 117.9
[M]- 117.05839458 117.9
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