CID 44004

62334-40-1

Structural Information

Molecular Formula
C19H18ClNO2
SMILES
CC1=C(C2=CC(=C(C=C2C=N1)OC)OC)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H18ClNO2/c1-12-16(8-13-4-6-15(20)7-5-13)17-10-19(23-3)18(22-2)9-14(17)11-21-12/h4-7,9-11H,8H2,1-3H3
InChIKey
ROKYUKQLCDHHNG-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1026 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10988 175.9
[M+Na]+ 350.09182 186.9
[M-H]- 326.09532 182.6
[M+NH4]+ 345.13642 191.1
[M+K]+ 366.06576 180.7
[M+H-H2O]+ 310.09986 167.4
[M+HCOO]- 372.10080 192.6
[M+CH3COO]- 386.11645 187.8
[M+Na-2H]- 348.07727 180.2
[M]+ 327.10205 182.8
[M]- 327.10315 182.8
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.