CID 58344442

4818-59-1

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₅S

SMILES

C1=COC(=C1)CNC2=C(C=C(C(=C2)Cl)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)11(21(14,18)19)4-8(9)12(16)17/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

InChIKey

UXOOVYKVEXGCSH-UHFFFAOYSA-N

Compound name

2-chloro-4-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 330.00772 Da
Monoisotopic Mass: 2.0
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]+	331.014996	170.7
[M+Na]+	352.996938	179.4
[M-H]-	329.000444	177.5
[M+NH4]+	348.041543	184.9
[M+K]+	368.970878	175.4
[M+H-H2O]+	313.004980	165.4
[M+HCOO]-	375.005921	184.8
[M+CH3COO]-	389.021571	203.8
[M+Na-2H]-	350.982386	172.8
[M]+	330.00717142	175.5
[M]-	330.00826858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe