CID 8405

Isoquinoline

Structural Information

Molecular Formula
C9H7N
SMILES
C1=CC=C2C=NC=CC2=C1
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
Compound name
isoquinoline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1177
References

79813
Patents

129.05785 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06513 121.7
[M+Na]+ 152.04707 130.7
[M-H]- 128.05057 125.1
[M+NH4]+ 147.09167 143.5
[M+K]+ 168.02101 127.9
[M+H-H2O]+ 112.05511 115.4
[M+HCOO]- 174.05605 145.0
[M+CH3COO]- 188.07170 136.3
[M+Na-2H]- 150.03252 133.6
[M]+ 129.05730 121.0
[M]- 129.05840 121.0
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