CID 64224045

1-oxo-1,2,3,4-tetrahydroisoquinoline-7-carbaldehyde

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1CNC(=O)C2=C1C=CC(=C2)C=O
InChI
InChI=1S/C10H9NO2/c12-6-7-1-2-8-3-4-11-10(13)9(8)5-7/h1-2,5-6H,3-4H2,(H,11,13)
InChIKey
NEXKWEXHDTYTPN-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-isoquinoline-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

175.06332 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 134.2
[M+Na]+ 198.05254 142.6
[M-H]- 174.05604 136.0
[M+NH4]+ 193.09714 153.5
[M+K]+ 214.02648 138.9
[M+H-H2O]+ 158.06058 128.0
[M+HCOO]- 220.06152 153.5
[M+CH3COO]- 234.07717 177.1
[M+Na-2H]- 196.03799 141.4
[M]+ 175.06277 131.3
[M]- 175.06387 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe