CID 3045373

1-butanesulfonamide, 4-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-n,n-dimethyl-

Structural Information

Molecular Formula
C9H19ClN4O4S
SMILES
CN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H19ClN4O4S/c1-13(2)19(17,18)8-4-3-6-11-9(15)14(12-16)7-5-10/h3-8H2,1-2H3,(H,11,15)
InChIKey
XRRCROCEBQBJHF-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-(dimethylsulfamoyl)butyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.08154 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08882 169.0
[M+Na]+ 337.07076 173.3
[M-H]- 313.07426 173.0
[M+NH4]+ 332.11536 185.1
[M+K]+ 353.04470 172.9
[M+H-H2O]+ 297.07880 162.2
[M+HCOO]- 359.07974 187.1
[M+CH3COO]- 373.09539 217.3
[M+Na-2H]- 335.05621 171.5
[M]+ 314.08099 177.7
[M]- 314.08209 177.7
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

patents stripe