CID 479948

(6r,9s,10r)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene

Structural Information

Molecular Formula
C16H25N
SMILES
C[C@@H]1CC[C@H]([C@H](C12CCC(=C2)C)[N+]#[C-])C(C)C
InChI
InChI=1S/C16H25N/c1-11(2)14-7-6-13(4)16(15(14)17-5)9-8-12(3)10-16/h10-11,13-15H,6-9H2,1-4H3/t13-,14+,15-,16?/m1/s1
InChIKey
CLJZNXABBGEKKI-IUOOZAAYSA-N
Compound name
(6R,9S,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.1987 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.205976 162.7
[M+Na]+ 254.187918 171.2
[M-H]- 230.191424 166.2
[M+NH4]+ 249.232523 182.3
[M+K]+ 270.161858 159.9
[M+H-H2O]+ 214.195960 155.7
[M+HCOO]- 276.196901 176.6
[M+CH3COO]- 290.212551 196.9
[M+Na-2H]- 252.173366 162.9
[M]+ 231.19815142 151.2
[M]- 231.19924858 151.2
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.