CID 86759

14370-23-1

Structural Information

Molecular Formula
C8H11NS
SMILES
C1CC2CC1CC2N=C=S
InChI
InChI=1S/C8H11NS/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
InChIKey
RBGDFYZLQKZUCO-UHFFFAOYSA-N
Compound name
2-isothiocyanatobicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

153.06122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06850 133.4
[M+Na]+ 176.05044 141.6
[M-H]- 152.05394 137.9
[M+NH4]+ 171.09504 160.9
[M+K]+ 192.02438 139.6
[M+H-H2O]+ 136.05848 129.3
[M+HCOO]- 198.05942 152.8
[M+CH3COO]- 212.07507 178.6
[M+Na-2H]- 174.03589 135.4
[M]+ 153.06067 133.7
[M]- 153.06177 133.7
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

patents stripe