CID 3085809

Exo-5-isothiocyanotetrahydro-endo-dicylclopentadiene

Structural Information

Molecular Formula
C11H15NS
SMILES
C1C[C@H]2[C@@H](C1)[C@H]3C[C@@H]2C[C@H]3N=C=S
InChI
InChI=1S/C11H15NS/c13-6-12-11-5-7-4-10(11)9-3-1-2-8(7)9/h7-11H,1-5H2/t7-,8-,9-,10-,11-/m1/s1
InChIKey
DTUBMGPOTPNISW-ISUQUUIWSA-N
Compound name
(1R,2R,6R,7R,8R)-8-isothiocyanatotricyclo[5.2.1.02,6]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.09251 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09979 146.8
[M+Na]+ 216.08173 155.1
[M-H]- 192.08523 152.2
[M+NH4]+ 211.12633 175.5
[M+K]+ 232.05567 152.4
[M+H-H2O]+ 176.08977 143.7
[M+HCOO]- 238.09071 164.6
[M+CH3COO]- 252.10636 160.4
[M+Na-2H]- 214.06718 146.2
[M]+ 193.09196 147.2
[M]- 193.09306 147.2
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.