CID 4137561

3-(2-chloroethylsulfonyl)-n-[[3-(2-chloroethylsulfonyl)propanoylamino]methyl]propanamide

Structural Information

Molecular Formula
C11H20Cl2N2O6S2
SMILES
C(CS(=O)(=O)CCCl)C(=O)NCNC(=O)CCS(=O)(=O)CCCl
InChI
InChI=1S/C11H20Cl2N2O6S2/c12-3-7-22(18,19)5-1-10(16)14-9-15-11(17)2-6-23(20,21)8-4-13/h1-9H2,(H,14,16)(H,15,17)
InChIKey
DTPNPUYTOQFCIE-UHFFFAOYSA-N
Compound name
3-(2-chloroethylsulfonyl)-N-[[3-(2-chloroethylsulfonyl)propanoylamino]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.01398 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02126 184.2
[M+Na]+ 433.00320 187.8
[M-H]- 409.00670 183.3
[M+NH4]+ 428.04780 195.4
[M+K]+ 448.97714 181.5
[M+H-H2O]+ 393.01124 180.1
[M+HCOO]- 455.01218 185.4
[M+CH3COO]- 469.02783 215.9
[M+Na-2H]- 430.98865 185.1
[M]+ 410.01343 192.1
[M]- 410.01453 192.1
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.