CID 66219998

3-(trifluoromethyl)-1,4-thiazepane

Structural Information

Molecular Formula
C6H10F3NS
SMILES
C1CNC(CSC1)C(F)(F)F
InChI
InChI=1S/C6H10F3NS/c7-6(8,9)5-4-11-3-1-2-10-5/h5,10H,1-4H2
InChIKey
TWDUPYSXQSNHGB-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-1,4-thiazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.0486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05588 126.2
[M+Na]+ 208.03782 129.5
[M-H]- 184.04132 123.6
[M+NH4]+ 203.08242 142.7
[M+K]+ 224.01176 131.3
[M+H-H2O]+ 168.04586 118.2
[M+HCOO]- 230.04680 134.4
[M+CH3COO]- 244.06245 177.5
[M+Na-2H]- 206.02327 128.0
[M]+ 185.04805 114.7
[M]- 185.04915 114.7
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

No patent data available for this compound.