CID 39060

Isoquinoline, 1,2,3,4-tetrahydro-6,8-dichloro-2,3-dimethyl-4-phenyl-, hydrochloride, (e)-

Structural Information

Molecular Formula
C17H17Cl2N
SMILES
C[C@H]1C(C2=C(CN1C)C(=CC(=C2)Cl)Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H17Cl2N/c1-11-17(12-6-4-3-5-7-12)14-8-13(18)9-16(19)15(14)10-20(11)2/h3-9,11,17H,10H2,1-2H3/t11-,17?/m0/s1
InChIKey
LFGXADJAACAGEQ-PIJUOJQZSA-N
Compound name
(3S)-6,8-dichloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0738 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.081076 168.8
[M+Na]+ 328.063018 179.2
[M-H]- 304.066524 174.0
[M+NH4]+ 323.107623 185.3
[M+K]+ 344.036958 171.4
[M+H-H2O]+ 288.071060 161.5
[M+HCOO]- 350.072001 177.8
[M+CH3COO]- 364.087651 179.9
[M+Na-2H]- 326.048466 171.2
[M]+ 305.07325142 170.5
[M]- 305.07434858 170.5
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.