CID 39058

41958-58-1

Structural Information

Molecular Formula
C17H18ClN
SMILES
C[C@H]1C(C2=C(CN1C)C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H18ClN/c1-12-17(13-6-4-3-5-7-13)16-10-15(18)9-8-14(16)11-19(12)2/h3-10,12,17H,11H2,1-2H3/t12-,17?/m0/s1
InChIKey
HRSGONAGZQYIQH-WHUIICBVSA-N
Compound name
(3S)-6-chloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.11276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12004 162.6
[M+Na]+ 294.10198 171.8
[M-H]- 270.10548 168.4
[M+NH4]+ 289.14658 179.9
[M+K]+ 310.07592 165.0
[M+H-H2O]+ 254.11002 154.7
[M+HCOO]- 316.11096 176.8
[M+CH3COO]- 330.12661 174.3
[M+Na-2H]- 292.08743 166.6
[M]+ 271.11221 162.7
[M]- 271.11331 162.7
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.