CID 118753540

Chembl3544549

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₅S

SMILES

CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)O

InChI

InChI=1S/C12H13N3O5S/c1-7-8(2)14-20-11(7)15-21(18,19)10-5-3-9(4-6-10)13-12(16)17/h3-6,13,15H,1-2H3,(H,16,17)

InChIKey

LPIKQBOLCCVSJQ-UHFFFAOYSA-N

Compound name

[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.0576 Da
Monoisotopic Mass: 0.9
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]+	312.064876	167.7
[M+Na]+	334.046818	175.9
[M-H]-	310.050324	173.7
[M+NH4]+	329.091423	180.7
[M+K]+	350.020758	173.6
[M+H-H2O]+	294.054860	160.7
[M+HCOO]-	356.055801	185.7
[M+CH3COO]-	370.071451	202.7
[M+Na-2H]-	332.032266	171.1
[M]+	311.05705142	171.7
[M]-	311.05814858	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.