CID 84079170

5-bromo-4-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula
C10H10BrNO
SMILES
CC1CNC(=O)C2=C1C(=CC=C2)Br
InChI
InChI=1S/C10H10BrNO/c1-6-5-12-10(13)7-3-2-4-8(11)9(6)7/h2-4,6H,5H2,1H3,(H,12,13)
InChIKey
OISWIEWTNQJBLN-UHFFFAOYSA-N
Compound name
5-bromo-4-methyl-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.99458 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00186 143.6
[M+Na]+ 261.98380 155.4
[M-H]- 237.98730 148.3
[M+NH4]+ 257.02840 164.4
[M+K]+ 277.95774 143.4
[M+H-H2O]+ 221.99184 143.9
[M+HCOO]- 283.99278 160.2
[M+CH3COO]- 298.00843 187.3
[M+Na-2H]- 259.96925 150.8
[M]+ 238.99403 159.2
[M]- 238.99513 159.2
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

No patent data available for this compound.