CID 3088087

Brn 5620354

Structural Information

Molecular Formula
C12H14ClN3O4S
SMILES
CN(C1=CC=CC=C1C#N)S(=O)(=O)N(C)C(=O)OCCCl
InChI
InChI=1S/C12H14ClN3O4S/c1-15(11-6-4-3-5-10(11)9-14)21(18,19)16(2)12(17)20-8-7-13/h3-6H,7-8H2,1-2H3
InChIKey
CFWURRABWWXPHB-UHFFFAOYSA-N
Compound name
2-chloroethyl N-[(2-cyanophenyl)-methylsulfamoyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.03937 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.04665 179.3
[M+Na]+ 354.02859 187.8
[M-H]- 330.03209 185.3
[M+NH4]+ 349.07319 193.3
[M+K]+ 370.00253 186.2
[M+H-H2O]+ 314.03663 166.4
[M+HCOO]- 376.03757 191.5
[M+CH3COO]- 390.05322 221.4
[M+Na-2H]- 352.01404 180.4
[M]+ 331.03882 181.8
[M]- 331.03992 181.8
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.