CID 1225

Skf-82958

Structural Information

Molecular Formula
C19H20ClNO2
SMILES
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl
InChI
InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
InChIKey
HJWHHQIVUHOBQN-UHFFFAOYSA-N
Compound name
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

265
References

536
Patents

329.11826 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12554 175.5
[M+Na]+ 352.10748 188.6
[M+NH4]+ 347.15208 182.9
[M+K]+ 368.08142 181.5
[M-H]- 328.11098 178.9
[M+Na-2H]- 350.09293 181.4
[M]+ 329.11771 178.7
[M]- 329.11881 178.7
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