CID 92034

56151-64-5

Structural Information

Molecular Formula
C20H29ClO
SMILES
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)Cl)C
InChI
InChI=1S/C20H29ClO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3
InChIKey
DUUZGQPIIHHAPA-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1907 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19798 177.0
[M+Na]+ 343.17992 182.6
[M-H]- 319.18342 180.6
[M+NH4]+ 338.22452 198.2
[M+K]+ 359.15386 177.0
[M+H-H2O]+ 303.18796 171.4
[M+HCOO]- 365.18890 183.9
[M+CH3COO]- 379.20455 210.5
[M+Na-2H]- 341.16537 177.5
[M]+ 320.19015 174.2
[M]- 320.19125 174.2
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.