CID 83794

S-octyl chlorothioformate

Structural Information

Molecular Formula
C9H17ClOS
SMILES
CCCCCCCCSC(=O)Cl
InChI
InChI=1S/C9H17ClOS/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
InChIKey
AADUTVXTSYIBNU-UHFFFAOYSA-N
Compound name
S-octyl chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

208.06886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.07614 145.5
[M+Na]+ 231.05808 152.2
[M-H]- 207.06158 145.6
[M+NH4]+ 226.10268 166.0
[M+K]+ 247.03202 148.5
[M+H-H2O]+ 191.06612 141.4
[M+HCOO]- 253.06706 157.8
[M+CH3COO]- 267.08271 185.2
[M+Na-2H]- 229.04353 145.9
[M]+ 208.06831 151.6
[M]- 208.06941 151.6
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.