CID 371187

Niosh/nw8180000

Structural Information

Molecular Formula
C19H19NO3
SMILES
COC1=CC=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C19H19NO3/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17/h4-9,11-12H,10H2,1-3H3
InChIKey
RVTQRSDLGBOKCF-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

309.1365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 173.0
[M+Na]+ 332.12572 182.1
[M-H]- 308.12922 179.6
[M+NH4]+ 327.17032 187.6
[M+K]+ 348.09966 178.1
[M+H-H2O]+ 292.13376 163.4
[M+HCOO]- 354.13470 194.5
[M+CH3COO]- 368.15035 208.0
[M+Na-2H]- 330.11117 178.5
[M]+ 309.13595 178.6
[M]- 309.13705 178.6
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