CID 50875

3-chloro-5-(3-dimethylaminopropyl)-5h-dibenzo(a,d)cyclohepten-5-ol hydrogen phosphate

Structural Information

Molecular Formula
C20H22ClNO
SMILES
CN(C)CCCC1(C2=CC=CC=C2C=CC3=C1C=C(C=C3)Cl)O
InChI
InChI=1S/C20H22ClNO/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/h3-4,6-11,14,23H,5,12-13H2,1-2H3
InChIKey
BJCIGLKGLLEDPV-UHFFFAOYSA-N
Compound name
5-chloro-2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.13898 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.146256 175.8
[M+Na]+ 350.128198 184.4
[M-H]- 326.131704 182.2
[M+NH4]+ 345.172803 194.2
[M+K]+ 366.102138 182.2
[M+H-H2O]+ 310.136240 170.5
[M+HCOO]- 372.137181 191.9
[M+CH3COO]- 386.152831 186.9
[M+Na-2H]- 348.113646 181.7
[M]+ 327.13843142 177.6
[M]- 327.13952858 177.6
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.