CID 45552

63937-99-5

Structural Information

Molecular Formula
C18H24ClN
SMILES
CN1CCC2=C(C1CCC3=CC=C(C=C3)Cl)CCCC2
InChI
InChI=1S/C18H24ClN/c1-20-13-12-15-4-2-3-5-17(15)18(20)11-8-14-6-9-16(19)10-7-14/h6-7,9-10,18H,2-5,8,11-13H2,1H3
InChIKey
XRWZTKSYDDGGAQ-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.15973 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16701 170.2
[M+Na]+ 312.14895 175.9
[M-H]- 288.15245 174.6
[M+NH4]+ 307.19355 186.2
[M+K]+ 328.12289 169.2
[M+H-H2O]+ 272.15699 161.7
[M+HCOO]- 334.15793 181.1
[M+CH3COO]- 348.17358 179.9
[M+Na-2H]- 310.13440 172.2
[M]+ 289.15918 167.2
[M]- 289.16028 167.2
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

patents stripe