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

1179
References

83092
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.