CID 3088086

Brn 5633346

Structural Information

Molecular Formula
C11H14ClN3O6S
SMILES
CN(C1=CC(=CC=C1)[N+](=O)[O-])S(=O)(=O)N(C)C(=O)OCCCl
InChI
InChI=1S/C11H14ClN3O6S/c1-13(9-4-3-5-10(8-9)15(17)18)22(19,20)14(2)11(16)21-7-6-12/h3-5,8H,6-7H2,1-2H3
InChIKey
BOIPHOFOESDIGW-UHFFFAOYSA-N
Compound name
2-chloroethyl N-methyl-N-[methyl-(3-nitrophenyl)sulfamoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.02917 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03645 171.5
[M+Na]+ 374.01839 176.1
[M-H]- 350.02189 177.6
[M+NH4]+ 369.06299 185.0
[M+K]+ 389.99233 171.2
[M+H-H2O]+ 334.02643 169.5
[M+HCOO]- 396.02737 188.2
[M+CH3COO]- 410.04302 208.7
[M+Na-2H]- 372.00384 176.6
[M]+ 351.02862 177.7
[M]- 351.02972 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

No patent data available for this compound.