CID 792349

Isoquinoline, 1,2,3,4-tetrahydro-2-((2-chlorophenyl)methyl)-, hydrochloride

Structural Information

Molecular Formula
C16H16ClN
SMILES
C1CN(CC2=CC=CC=C21)CC3=CC=CC=C3Cl
InChI
InChI=1S/C16H16ClN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h1-8H,9-12H2
InChIKey
FFVHTUGWVKEQQG-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

257.09714 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10442 157.8
[M+Na]+ 280.08636 165.5
[M-H]- 256.08986 163.0
[M+NH4]+ 275.13096 174.9
[M+K]+ 296.06030 158.9
[M+H-H2O]+ 240.09440 149.6
[M+HCOO]- 302.09534 172.4
[M+CH3COO]- 316.11099 169.2
[M+Na-2H]- 278.07181 163.8
[M]+ 257.09659 156.7
[M]- 257.09769 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe