CID 130484649

3,3-difluorocyclohexane-1-carbothioamide

Structural Information

Molecular Formula
C7H11F2NS
SMILES
C1CC(CC(C1)(F)F)C(=S)N
InChI
InChI=1S/C7H11F2NS/c8-7(9)3-1-2-5(4-7)6(10)11/h5H,1-4H2,(H2,10,11)
InChIKey
GTOSRGYZNJMKOT-UHFFFAOYSA-N
Compound name
3,3-difluorocyclohexane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05803 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06531 133.2
[M+Na]+ 202.04725 139.3
[M-H]- 178.05075 133.2
[M+NH4]+ 197.09185 154.9
[M+K]+ 218.02119 136.5
[M+H-H2O]+ 162.05529 126.9
[M+HCOO]- 224.05623 145.9
[M+CH3COO]- 238.07188 180.4
[M+Na-2H]- 200.03270 133.9
[M]+ 179.05748 125.6
[M]- 179.05858 125.6
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.