CID 73742

Isoquinolin-1-amine

Structural Information

Molecular Formula
C9H8N2
SMILES
C1=CC=C2C(=C1)C=CN=C2N
InChI
InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKey
OSILBMSORKFRTB-UHFFFAOYSA-N
Compound name
isoquinolin-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

3068
Patents

144.06874 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07602 126.2
[M+Na]+ 167.05796 135.3
[M-H]- 143.06146 129.3
[M+NH4]+ 162.10256 147.1
[M+K]+ 183.03190 132.0
[M+H-H2O]+ 127.06600 119.7
[M+HCOO]- 189.06694 149.9
[M+CH3COO]- 203.08259 140.3
[M+Na-2H]- 165.04341 136.6
[M]+ 144.06819 124.1
[M]- 144.06929 124.1
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