CID 265306

Isoquinoline-1-carbaldehyde

Structural Information

Molecular Formula
C10H7NO
SMILES
C1=CC=C2C(=C1)C=CN=C2C=O
InChI
InChI=1S/C10H7NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7H
InChIKey
HORFVOWTVOJVAN-UHFFFAOYSA-N
Compound name
isoquinoline-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1274
Patents

157.05276 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.060036 128.6
[M+Na]+ 180.041978 138.4
[M-H]- 156.045484 132.2
[M+NH4]+ 175.086583 149.4
[M+K]+ 196.015918 135.2
[M+H-H2O]+ 140.050020 122.1
[M+HCOO]- 202.050961 152.0
[M+CH3COO]- 216.066611 143.0
[M+Na-2H]- 178.027426 139.1
[M]+ 157.05221142 129.3
[M]- 157.05330858 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