CID 479945

Chembl167308

Structural Information

Molecular Formula
C22H32N2S
SMILES
C[C@H]1C[C@H]([C@H]2[C@@H]3[C@@H]1CC[C@]([C@H]3CCC2=C)(C)[N+]#[C-])CC(C)(C)N=C=S
InChI
InChI=1S/C22H32N2S/c1-14-7-8-18-20-17(9-10-22(18,5)23-6)15(2)11-16(19(14)20)12-21(3,4)24-13-25/h15-20H,1,7-12H2,2-5H3/t15-,16-,17+,18-,19-,20+,22-/m0/s1
InChIKey
HEVMYYRAJZZCPU-HCIXZRCRSA-N
Compound name
(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-1-(2-isothiocyanato-2-methylpropyl)-3,6-dimethyl-9-methylidene-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

356.2286 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.23588 195.8
[M+Na]+ 379.21782 202.1
[M-H]- 355.22132 198.3
[M+NH4]+ 374.26242 211.6
[M+K]+ 395.19176 188.1
[M+H-H2O]+ 339.22586 188.6
[M+HCOO]- 401.22680 198.9
[M+CH3COO]- 415.24245 222.7
[M+Na-2H]- 377.20327 195.8
[M]+ 356.22805 184.5
[M]- 356.22915 184.5
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.