CID 306057

Isoquinoline-1-carbonitrile

Structural Information

Molecular Formula
C10H6N2
SMILES
C1=CC=C2C(=C1)C=CN=C2C#N
InChI
InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChIKey
HJHXYSBRTVFEDD-UHFFFAOYSA-N
Compound name
isoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

544
Patents

154.0531 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06038 135.3
[M+Na]+ 177.04232 150.0
[M+NH4]+ 172.08692 141.8
[M+K]+ 193.01626 138.9
[M-H]- 153.04582 131.3
[M+Na-2H]- 175.02777 141.4
[M]+ 154.05255 135.6
[M]- 154.05365 135.6
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