CID 411413

2-(benzoylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinolinium bromide

Structural Information

Molecular Formula
C18H20NO
SMILES
C[N+]1(CCC2=CC=CC=C2C1)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H20NO/c1-19(14-18(20)16-8-3-2-4-9-16)12-11-15-7-5-6-10-17(15)13-19/h2-10H,11-14H2,1H3/q+1
InChIKey
JBIYBTTWLKQMFZ-UHFFFAOYSA-N
Compound name
2-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.15448 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.16176 164.4
[M+Na]+ 289.14370 170.1
[M-H]- 265.14720 169.9
[M+NH4]+ 284.18830 181.7
[M+K]+ 305.11764 159.7
[M+H-H2O]+ 249.15174 158.2
[M+HCOO]- 311.15268 181.8
[M+CH3COO]- 325.16833 191.0
[M+Na-2H]- 287.12915 172.3
[M]+ 266.15393 160.1
[M]- 266.15503 160.1
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

patents stripe