CID 21156079

Dtxsid30888156

Structural Information

Molecular Formula
C11H13NS
SMILES
C1C=C[C@@H]2[C@H]1[C@H]3C[C@@H]2C[C@@H]3N=C=S
InChI
InChI=1S/C11H13NS/c13-6-12-11-5-7-4-10(11)9-3-1-2-8(7)9/h1-2,7-11H,3-5H2/t7-,8+,9+,10-,11+/m1/s1
InChIKey
UEIJWCCKGOJKLO-KJPMQGKISA-N
Compound name
(1R,2R,6S,7R,8S)-8-isothiocyanatotricyclo[5.2.1.02,6]dec-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.07687 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.084146 145.2
[M+Na]+ 214.066088 154.6
[M-H]- 190.069594 151.1
[M+NH4]+ 209.110693 174.1
[M+K]+ 230.040028 151.7
[M+H-H2O]+ 174.074130 142.1
[M+HCOO]- 236.075071 164.5
[M+CH3COO]- 250.090721 159.4
[M+Na-2H]- 212.051536 145.5
[M]+ 191.07632142 147.1
[M]- 191.07741858 147.1
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.