CID 14494728

102879-33-4

Structural Information

Molecular Formula
C9H11NO
SMILES
C1CCC2=CNC(=O)C=C2C1
InChI
InChI=1S/C9H11NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h5-6H,1-4H2,(H,10,11)
InChIKey
NAVNEMDRBCCOTJ-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-2H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

149.08406 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.091336 128.2
[M+Na]+ 172.073278 135.9
[M-H]- 148.076784 129.8
[M+NH4]+ 167.117883 148.5
[M+K]+ 188.047218 132.4
[M+H-H2O]+ 132.081320 122.1
[M+HCOO]- 194.082261 147.5
[M+CH3COO]- 208.097911 141.2
[M+Na-2H]- 170.058726 136.6
[M]+ 149.08351142 123.8
[M]- 149.08460858 123.8
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