CID 43563

4-(p-chlorobenzyl)-7-methoxyisoquinoline methanesulfonate

Structural Information

Molecular Formula
C17H14ClNO
SMILES
COC1=CC=CC2=C1C=NC=C2CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClNO/c1-20-17-4-2-3-15-13(10-19-11-16(15)17)9-12-5-7-14(18)8-6-12/h2-8,10-11H,9H2,1H3
InChIKey
RWRNPJBTGOWMMB-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-8-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0764 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08368 163.2
[M+Na]+ 306.06562 173.5
[M-H]- 282.06912 169.5
[M+NH4]+ 301.11022 179.8
[M+K]+ 322.03956 166.9
[M+H-H2O]+ 266.07366 154.9
[M+HCOO]- 328.07460 180.5
[M+CH3COO]- 342.09025 175.5
[M+Na-2H]- 304.05107 170.1
[M]+ 283.07585 167.2
[M]- 283.07695 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

No patent data available for this compound.