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]+ 192.08415 145.2
[M+Na]+ 214.06609 154.6
[M-H]- 190.06959 151.1
[M+NH4]+ 209.11069 174.1
[M+K]+ 230.04003 151.7
[M+H-H2O]+ 174.07413 142.1
[M+HCOO]- 236.07507 164.5
[M+CH3COO]- 250.09072 159.4
[M+Na-2H]- 212.05154 145.5
[M]+ 191.07632 147.1
[M]- 191.07742 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.