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

55
Patents

153.06122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 133.4
[M+Na]+ 176.050438 141.6
[M-H]- 152.053944 137.9
[M+NH4]+ 171.095043 160.9
[M+K]+ 192.024378 139.6
[M+H-H2O]+ 136.058480 129.3
[M+HCOO]- 198.059421 152.8
[M+CH3COO]- 212.075071 178.6
[M+Na-2H]- 174.035886 135.4
[M]+ 153.06067142 133.7
[M]- 153.06176858 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