CID 194700

Clofeverine

Structural Information

Molecular Formula
C16H16ClNO3
SMILES
C1CNC(C2=CC(=C(C=C21)O)O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H16ClNO3/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2
InChIKey
GVALVWDQPXGPCE-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

305.08188 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08916 167.0
[M+Na]+ 328.07110 175.0
[M-H]- 304.07460 169.1
[M+NH4]+ 323.11570 180.6
[M+K]+ 344.04504 168.0
[M+H-H2O]+ 288.07914 160.0
[M+HCOO]- 350.08008 177.7
[M+CH3COO]- 364.09573 176.8
[M+Na-2H]- 326.05655 170.7
[M]+ 305.08133 165.8
[M]- 305.08243 165.8
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.