CID 139597115

Dtxsid301028721

Structural Information

Molecular Formula

C₁₁H₁₄ClN₅O₅S

SMILES

C1=CC=C(C(=C1)OCCCl)S(=O)(=O)NC(=O)NC(=N)NC(=O)N

InChI

InChI=1S/C11H14ClN5O5S/c12-5-6-22-7-3-1-2-4-8(7)23(20,21)17-11(19)16-9(13)15-10(14)18/h1-4H,5-6H2,(H6,13,14,15,16,17,18,19)

InChIKey

SMCCHPOKOJCGBB-UHFFFAOYSA-N

Compound name

1-(N-carbamoylcarbamimidoyl)-3-[2-(2-chloroethoxy)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 363.0404 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.047676	176.0
[M+Na]+	386.029618	179.6
[M-H]-	362.033124	178.7
[M+NH4]+	381.074223	187.2
[M+K]+	402.003558	176.1
[M+H-H2O]+	346.037660	168.9
[M+HCOO]-	408.038601	191.5
[M+CH3COO]-	422.054251	218.0
[M+Na-2H]-	384.015066	178.8
[M]+	363.03985142	176.8
[M]-	363.04094858	176.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.