CID 3813491

727694-68-0

Structural Information

Molecular Formula
C9H16ClNO3S
SMILES
CCCN(C1CCS(=O)(=O)C1)C(=O)CCl
InChI
InChI=1S/C9H16ClNO3S/c1-2-4-11(9(12)6-10)8-3-5-15(13,14)7-8/h8H,2-7H2,1H3
InChIKey
VLMQHOJWRWMEDK-UHFFFAOYSA-N
Compound name
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05394 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06122 153.1
[M+Na]+ 276.04316 160.5
[M-H]- 252.04666 158.1
[M+NH4]+ 271.08776 175.6
[M+K]+ 292.01710 158.1
[M+H-H2O]+ 236.05120 149.5
[M+HCOO]- 298.05214 167.2
[M+CH3COO]- 312.06779 192.4
[M+Na-2H]- 274.02861 153.2
[M]+ 253.05339 157.7
[M]- 253.05449 157.7
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.