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]+ 176.070596 134.2
[M+Na]+ 198.052538 142.6
[M-H]- 174.056044 136.0
[M+NH4]+ 193.097143 153.5
[M+K]+ 214.026478 138.9
[M+H-H2O]+ 158.060580 128.0
[M+HCOO]- 220.061521 153.5
[M+CH3COO]- 234.077171 177.1
[M+Na-2H]- 196.037986 141.4
[M]+ 175.06277142 131.3
[M]- 175.06386858 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