CID 479947

(1s,3s,3ar,6s,6as,9br)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene

Structural Information

Molecular Formula
C21H31N
SMILES
C[C@H]1C[C@H](C2=C(CC[C@H]3[C@H]2[C@@H]1CC[C@]3(C)[N+]#[C-])C)C=C(C)C
InChI
InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-18,20H,7-10,12H2,1-5H3/t15-,16+,17+,18-,20+,21-/m0/s1
InChIKey
CGHPOZKMBNAYOT-MJNRMZHSSA-N
Compound name
(1S,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.24564 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.25292 179.9
[M+Na]+ 320.23486 187.5
[M-H]- 296.23836 181.8
[M+NH4]+ 315.27946 197.4
[M+K]+ 336.20880 173.1
[M+H-H2O]+ 280.24290 172.6
[M+HCOO]- 342.24384 187.6
[M+CH3COO]- 356.25949 211.9
[M+Na-2H]- 318.22031 179.7
[M]+ 297.24509 167.7
[M]- 297.24619 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.