CID 7016853

Isoquinoline-5-carboxaldehyde

Structural Information

Molecular Formula
C10H7NO
SMILES
C1=CC2=C(C=CN=C2)C(=C1)C=O
InChI
InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKey
ILRSABOCKMOFGW-UHFFFAOYSA-N
Compound name
isoquinoline-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

322
Patents

157.05276 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.06004 128.6
[M+Na]+ 180.04198 138.4
[M-H]- 156.04548 132.2
[M+NH4]+ 175.08658 149.4
[M+K]+ 196.01592 135.2
[M+H-H2O]+ 140.05002 122.1
[M+HCOO]- 202.05096 152.0
[M+CH3COO]- 216.06661 143.0
[M+Na-2H]- 178.02743 139.1
[M]+ 157.05221 129.3
[M]- 157.05331 129.3
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