CID 68871

Diclofensine hydrochloride

Structural Information

Molecular Formula
C17H17Cl2NO
SMILES
CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
InChIKey
ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

387
Patents

321.06873 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07601 171.7
[M+Na]+ 344.05795 182.0
[M-H]- 320.06145 177.0
[M+NH4]+ 339.10255 187.6
[M+K]+ 360.03189 174.9
[M+H-H2O]+ 304.06599 164.3
[M+HCOO]- 366.06693 181.0
[M+CH3COO]- 380.08258 182.8
[M+Na-2H]- 342.04340 174.2
[M]+ 321.06818 174.9
[M]- 321.06928 174.9
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