CID 123379181

1-isothiocyanatobicyclo[1.1.1]pentane

Structural Information

Molecular Formula
C6H7NS
SMILES
C1C2CC1(C2)N=C=S
InChI
InChI=1S/C6H7NS/c8-4-7-6-1-5(2-6)3-6/h5H,1-3H2
InChIKey
XVUZHKMHCUQIGL-UHFFFAOYSA-N
Compound name
1-isothiocyanatobicyclo[1.1.1]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

125.02992 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.037196 130.0
[M+Na]+ 148.019138 132.6
[M-H]- 124.022644 133.5
[M+NH4]+ 143.063743 136.4
[M+K]+ 163.993078 139.0
[M+H-H2O]+ 108.027180 114.5
[M+HCOO]- 170.028121 141.6
[M+CH3COO]- 184.043771 204.0
[M+Na-2H]- 146.004586 136.4
[M]+ 125.02937142 155.0
[M]- 125.03046858 155.0
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