CID 133003

Dbd-cocl

Structural Information

Molecular Formula

C₁₁H₁₃ClN₄O₄S

SMILES

CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)Cl

InChI

InChI=1S/C11H13ClN4O4S/c1-15(2)21(18,19)8-5-4-7(16(3)6-9(12)17)10-11(8)14-20-13-10/h4-5H,6H2,1-3H3

InChIKey

NAIIBGUHMHXMNS-UHFFFAOYSA-N

Compound name

2-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]-methylamino]acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 15
Patents: 332.0346 Da
Monoisotopic Mass: 1.0
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]+	333.04188	170.6
[M+Na]+	355.02382	181.0
[M+NH4]+	350.06842	176.1
[M+K]+	370.99776	178.0
[M-H]-	331.02732	171.8
[M+Na-2H]-	353.00927	174.2
[M]+	332.03405	172.9
[M]-	332.03515	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe