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]+ 332.046646 179.3
[M+Na]+ 354.028588 187.8
[M-H]- 330.032094 185.3
[M+NH4]+ 349.073193 193.3
[M+K]+ 370.002528 186.2
[M+H-H2O]+ 314.036630 166.4
[M+HCOO]- 376.037571 191.5
[M+CH3COO]- 390.053221 221.4
[M+Na-2H]- 352.014036 180.4
[M]+ 331.03882142 181.8
[M]- 331.03991858 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.