CID 21878

Dioxyline hydrochloride

Structural Information

Molecular Formula
C22H25NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OC)OC)C)OC
InChI
InChI=1S/C22H25NO4/c1-6-27-19-8-7-15(11-20(19)24-3)10-18-17-13-22(26-5)21(25-4)12-16(17)9-14(2)23-18/h7-9,11-13H,6,10H2,1-5H3
InChIKey
NFABMCCMPXXBFY-UHFFFAOYSA-N
Compound name
1-[(4-ethoxy-3-methoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

150
Patents

367.17834 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 190.1
[M+Na]+ 390.16756 199.4
[M-H]- 366.17106 196.9
[M+NH4]+ 385.21216 202.8
[M+K]+ 406.14150 195.6
[M+H-H2O]+ 350.17560 180.0
[M+HCOO]- 412.17654 210.6
[M+CH3COO]- 426.19219 221.4
[M+Na-2H]- 388.15301 192.6
[M]+ 367.17779 199.0
[M]- 367.17889 199.0
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