CID 12197586

53661-31-7

Structural Information

Molecular Formula
C10H10N2O
SMILES
C1CCC2=C(C(=O)NC=C2C1)C#N
InChI
InChI=1S/C10H10N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h6H,1-4H2,(H,12,13)
InChIKey
IGNWFQOCRCXUJK-UHFFFAOYSA-N
Compound name
3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

174.07932 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.08660 136.8
[M+Na]+ 197.06854 147.3
[M-H]- 173.07204 138.1
[M+NH4]+ 192.11314 154.3
[M+K]+ 213.04248 141.5
[M+H-H2O]+ 157.07658 124.3
[M+HCOO]- 219.07752 152.5
[M+CH3COO]- 233.09317 148.0
[M+Na-2H]- 195.05399 143.3
[M]+ 174.07877 128.4
[M]- 174.07987 128.4
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