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]+ 126.03720 130.0
[M+Na]+ 148.01914 132.6
[M-H]- 124.02264 133.5
[M+NH4]+ 143.06374 136.4
[M+K]+ 163.99308 139.0
[M+H-H2O]+ 108.02718 114.5
[M+HCOO]- 170.02812 141.6
[M+CH3COO]- 184.04377 204.0
[M+Na-2H]- 146.00459 136.4
[M]+ 125.02937 155.0
[M]- 125.03047 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