CID 459770

Isoquinoline-5-carbonitrile

Structural Information

Molecular Formula
C10H6N2
SMILES
C1=CC2=C(C=CN=C2)C(=C1)C#N
InChI
InChI=1S/C10H6N2/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H
InChIKey
XVJDHUCBVHTPGE-UHFFFAOYSA-N
Compound name
isoquinoline-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

122
Patents

154.0531 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06038 131.8
[M+Na]+ 177.04232 143.5
[M-H]- 153.04582 134.4
[M+NH4]+ 172.08692 150.5
[M+K]+ 193.01626 138.1
[M+H-H2O]+ 137.05036 118.8
[M+HCOO]- 199.05130 151.0
[M+CH3COO]- 213.06695 144.3
[M+Na-2H]- 175.02777 141.2
[M]+ 154.05255 126.5
[M]- 154.05365 126.5
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