CID 15693876

26829-47-0

Structural Information

Molecular Formula
C10H9NO
SMILES
CC1=CC2=C(C=C1)C=CNC2=O
InChI
InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
InChIKey
ZLTCEYHTNOZGIS-UHFFFAOYSA-N
Compound name
7-methyl-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

159.06842 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.075696 129.4
[M+Na]+ 182.057638 139.7
[M-H]- 158.061144 132.0
[M+NH4]+ 177.102243 149.9
[M+K]+ 198.031578 135.6
[M+H-H2O]+ 142.065680 123.5
[M+HCOO]- 204.066621 151.3
[M+CH3COO]- 218.082271 143.5
[M+Na-2H]- 180.043086 138.7
[M]+ 159.06787142 128.7
[M]- 159.06896858 128.7
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