CID 423695

1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline

Structural Information

Molecular Formula
C19H17NO4
SMILES
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC4=C(C=C3)OCO4)OC
InChI
InChI=1S/C19H17NO4/c1-21-17-9-13-5-6-20-15(14(13)10-18(17)22-2)7-12-3-4-16-19(8-12)24-11-23-16/h3-6,8-10H,7,11H2,1-2H3
InChIKey
FLQMVWIFVMVFCS-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

323.11575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12303 173.9
[M+Na]+ 346.10497 183.5
[M-H]- 322.10847 182.9
[M+NH4]+ 341.14957 188.0
[M+K]+ 362.07891 181.8
[M+H-H2O]+ 306.11301 165.5
[M+HCOO]- 368.11395 192.9
[M+CH3COO]- 382.12960 186.1
[M+Na-2H]- 344.09042 179.6
[M]+ 323.11520 180.4
[M]- 323.11630 180.4
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.