CID 2831159

76924-22-6

Structural Information

Molecular Formula
C8H17NO2S
SMILES
CCCCNC1CCS(=O)(=O)C1
InChI
InChI=1S/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3
InChIKey
DROVFJSAGGLUJN-UHFFFAOYSA-N
Compound name
N-butyl-1,1-dioxothiolan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

15
Patents

191.098 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.105276 139.7
[M+Na]+ 214.087218 146.8
[M-H]- 190.090724 143.1
[M+NH4]+ 209.131823 163.2
[M+K]+ 230.061158 144.7
[M+H-H2O]+ 174.095260 135.1
[M+HCOO]- 236.096201 158.7
[M+CH3COO]- 250.111851 180.9
[M+Na-2H]- 212.072666 142.1
[M]+ 191.09745142 140.8
[M]- 191.09854858 140.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe