CID 334353

Nsc339196

Structural Information

Molecular Formula
C21H21NO4
SMILES
COC1=C(C=C(C=C1)C(=C)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC
InChI
InChI=1S/C21H21NO4/c1-13(14-6-7-17(23-2)18(10-14)24-3)21-16-12-20(26-5)19(25-4)11-15(16)8-9-22-21/h6-12H,1H2,2-5H3
InChIKey
XAJQQWJXGJCHBQ-UHFFFAOYSA-N
Compound name
1-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

351.14706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.8
[M+Na]+ 374.13628 192.6
[M-H]- 350.13978 190.5
[M+NH4]+ 369.18088 196.7
[M+K]+ 390.11022 189.0
[M+H-H2O]+ 334.14432 174.1
[M+HCOO]- 396.14526 203.9
[M+CH3COO]- 410.16091 217.4
[M+Na-2H]- 372.12173 186.5
[M]+ 351.14651 190.7
[M]- 351.14761 190.7
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