CID 3017978

70031-49-1

Structural Information

Molecular Formula
C9H17NO2S2
SMILES
CCCCOC(=O)CSC(=S)N(C)C
InChI
InChI=1S/C9H17NO2S2/c1-4-5-6-12-8(11)7-14-9(13)10(2)3/h4-7H2,1-3H3
InChIKey
TZTFPVOIMLPAMR-UHFFFAOYSA-N
Compound name
butyl 2-(dimethylcarbamothioylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.07007 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07735 152.8
[M+Na]+ 258.05929 157.6
[M-H]- 234.06279 153.7
[M+NH4]+ 253.10389 171.3
[M+K]+ 274.03323 155.6
[M+H-H2O]+ 218.06733 146.2
[M+HCOO]- 280.06827 164.0
[M+CH3COO]- 294.08392 194.7
[M+Na-2H]- 256.04474 150.2
[M]+ 235.06952 158.1
[M]- 235.07062 158.1
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.