CID 220349

Nsc2968

Structural Information

Molecular Formula
C20H23NO
SMILES
CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)C#N)C
InChI
InChI=1S/C20H23NO/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,18H,1,5,8-9,11H2,2-4H3/t18-,19+,20-/m1/s1
InChIKey
NZWZHRATYXDBJK-HSALFYBXSA-N
Compound name
(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.17798 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.18526 173.2
[M+Na]+ 316.16720 184.4
[M-H]- 292.17070 177.7
[M+NH4]+ 311.21180 193.1
[M+K]+ 332.14114 174.3
[M+H-H2O]+ 276.17524 161.3
[M+HCOO]- 338.17618 184.9
[M+CH3COO]- 352.19183 216.6
[M+Na-2H]- 314.15265 175.6
[M]+ 293.17743 165.6
[M]- 293.17853 165.6
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.