CID 3021906

Ethanesulfonamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-n-(phenylmethyl)-

Structural Information

Molecular Formula
C12H17ClN4O4S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H17ClN4O4S/c13-6-8-17(16-19)12(18)14-7-9-22(20,21)15-10-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,14,18)
InChIKey
LPXGZKNGUJJRLR-UHFFFAOYSA-N
Compound name
3-[2-(benzylsulfamoyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.06592 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07320 175.6
[M+Na]+ 371.05514 179.9
[M-H]- 347.05864 181.2
[M+NH4]+ 366.09974 189.4
[M+K]+ 387.02908 177.1
[M+H-H2O]+ 331.06318 167.9
[M+HCOO]- 393.06412 194.1
[M+CH3COO]- 407.07977 218.5
[M+Na-2H]- 369.04059 180.4
[M]+ 348.06537 182.1
[M]- 348.06647 182.1
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