CID 50127

Vufb3087

Structural Information

Molecular Formula
C20H24ClNO
SMILES
CN(C)CCCC1(C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)O
InChI
InChI=1S/C20H24ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-7,10-11,14,23H,5,8-9,12-13H2,1-2H3
InChIKey
AHRUSQYBCBSXJJ-UHFFFAOYSA-N
Compound name
5-chloro-2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.15463 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16191 176.5
[M+Na]+ 352.14385 184.1
[M-H]- 328.14735 182.5
[M+NH4]+ 347.18845 194.7
[M+K]+ 368.11779 182.0
[M+H-H2O]+ 312.15189 171.2
[M+HCOO]- 374.15283 191.3
[M+CH3COO]- 388.16848 187.1
[M+Na-2H]- 350.12930 181.4
[M]+ 329.15408 177.0
[M]- 329.15518 177.0
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.