CID 3021902

Ls-3114

Structural Information

Molecular Formula
C7H16ClN3O3S
SMILES
CN(C)S(=O)(=O)CCNC(=O)NCCCl
InChI
InChI=1S/C7H16ClN3O3S/c1-11(2)15(13,14)6-5-10-7(12)9-4-3-8/h3-6H2,1-2H3,(H2,9,10,12)
InChIKey
RUIGAHCLEIQCRC-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2-(dimethylsulfamoyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

257.0601 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.067376 154.8
[M+Na]+ 280.049318 160.2
[M-H]- 256.052824 156.3
[M+NH4]+ 275.093923 172.5
[M+K]+ 296.023258 158.1
[M+H-H2O]+ 240.057360 149.4
[M+HCOO]- 302.058301 170.2
[M+CH3COO]- 316.073951 199.2
[M+Na-2H]- 278.034766 157.6
[M]+ 257.05955142 159.7
[M]- 257.06064858 159.7
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