CID 139597267

1418095-27-8

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄O₅S

SMILES

C1=CC(=NC=C1CN(CCS(=O)(=O)O)C(=O)NC(=O)N)Cl

InChI

InChI=1S/C10H13ClN4O5S/c11-8-2-1-7(5-13-8)6-15(3-4-21(18,19)20)10(17)14-9(12)16/h1-2,5H,3-4,6H2,(H,18,19,20)(H3,12,14,16,17)

InChIKey

UCZRQNICFJGZAI-UHFFFAOYSA-N

Compound name

2-[carbamoylcarbamoyl-[(6-chloro-3-pyridinyl)methyl]amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 336.0295 Da
Monoisotopic Mass: -0.4
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]+	337.036776	168.7
[M+Na]+	359.018718	174.3
[M-H]-	335.022224	170.7
[M+NH4]+	354.063323	180.7
[M+K]+	374.992658	171.3
[M+H-H2O]+	319.026760	162.1
[M+HCOO]-	381.027701	181.4
[M+CH3COO]-	395.043351	208.7
[M+Na-2H]-	357.004166	171.1
[M]+	336.02895142	172.2
[M]-	336.03004858	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.