CID 45533

Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2,3,6,7-tetramethyl-, hydrochloride

Structural Information

Molecular Formula
C21H26ClN
SMILES
CC1CC2=C(C=C(C(=C2)C)C)C(N1C)CCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H26ClN/c1-14-11-18-13-16(3)23(4)21(20(18)12-15(14)2)10-7-17-5-8-19(22)9-6-17/h5-6,8-9,11-12,16,21H,7,10,13H2,1-4H3
InChIKey
GOKZNLJJJKXCFP-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-2,3,6,7-tetramethyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.17538 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18266 181.0
[M+Na]+ 350.16460 190.3
[M-H]- 326.16810 186.8
[M+NH4]+ 345.20920 196.6
[M+K]+ 366.13854 182.7
[M+H-H2O]+ 310.17264 172.7
[M+HCOO]- 372.17358 193.8
[M+CH3COO]- 386.18923 191.6
[M+Na-2H]- 348.15005 181.3
[M]+ 327.17483 183.2
[M]- 327.17593 183.2
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.