CID 3869555

453576-43-7

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
C1CS(=O)(=O)CC1N(CC2=CC=CC=C2)C(=O)CCl
InChI
InChI=1S/C13H16ClNO3S/c14-8-13(16)15(9-11-4-2-1-3-5-11)12-6-7-19(17,18)10-12/h1-5,12H,6-10H2
InChIKey
AFXOINVVLIRMFU-UHFFFAOYSA-N
Compound name
N-benzyl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

301.05396 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 166.2
[M+Na]+ 324.04318 173.5
[M-H]- 300.04668 174.2
[M+NH4]+ 319.08778 186.4
[M+K]+ 340.01712 169.7
[M+H-H2O]+ 284.05122 161.0
[M+HCOO]- 346.05216 180.8
[M+CH3COO]- 360.06781 199.9
[M+Na-2H]- 322.02863 166.5
[M]+ 301.05341 170.1
[M]- 301.05451 170.1
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

patents stripe