CID 78381113

Schembl28613604

Structural Information

Molecular Formula
C19H24NO3
SMILES
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C
InChI
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1
InChIKey
ZKTMLINFIQCERN-UHFFFAOYSA-O
Compound name
1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

314.17563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18291 175.9
[M+Na]+ 337.16485 183.8
[M-H]- 313.16835 180.0
[M+NH4]+ 332.20945 191.2
[M+K]+ 353.13879 173.0
[M+H-H2O]+ 297.17289 170.7
[M+HCOO]- 359.17383 191.1
[M+CH3COO]- 373.18948 197.7
[M+Na-2H]- 335.15030 181.4
[M]+ 314.17508 174.3
[M]- 314.17618 174.3
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

No patent data available for this compound.