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

literature stripe

Patent stripe

patents stripe