CID 390025

Nsc686940

Structural Information

Molecular Formula
C18H18ClN
SMILES
C1CN=C(C2=CC=CC=C21)C3=CC=CC=C3CCCCl
InChI
InChI=1S/C18H18ClN/c19-12-5-8-14-6-1-3-9-16(14)18-17-10-4-2-7-15(17)11-13-20-18/h1-4,6-7,9-10H,5,8,11-13H2
InChIKey
IKNFTZBABLMERQ-UHFFFAOYSA-N
Compound name
1-[2-(3-chloropropyl)phenyl]-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.11276 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12004 165.7
[M+Na]+ 306.10198 173.6
[M-H]- 282.10548 170.9
[M+NH4]+ 301.14658 181.9
[M+K]+ 322.07592 166.2
[M+H-H2O]+ 266.11002 157.1
[M+HCOO]- 328.11096 181.0
[M+CH3COO]- 342.12661 176.7
[M+Na-2H]- 304.08743 171.6
[M]+ 283.11221 166.7
[M]- 283.11331 166.7
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.