CID 64282662

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

Structural Information

Molecular Formula
C10H10BrNO
SMILES
CC1CC2=C(C=CC=C2Br)C(=O)N1
InChI
InChI=1S/C10H10BrNO/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-4,6H,5H2,1H3,(H,12,13)
InChIKey
TXSSOAPEHHIASE-UHFFFAOYSA-N
Compound name
5-bromo-3-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

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.001856 143.6
[M+Na]+ 261.983798 155.4
[M-H]- 237.987304 148.3
[M+NH4]+ 257.028403 164.4
[M+K]+ 277.957738 143.4
[M+H-H2O]+ 221.991840 143.9
[M+HCOO]- 283.992781 160.2
[M+CH3COO]- 298.008431 187.3
[M+Na-2H]- 259.969246 150.8
[M]+ 238.99403142 159.2
[M]- 238.99512858 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.