CID 444607

Al5917

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₄S₃

SMILES

CC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)S(=O)(=O)N

InChI

InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

InChIKey

GUNRMHMEAWSZQE-UHFFFAOYSA-N

Compound name

2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.01157 Da
Monoisotopic Mass: 1.7
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]+	347.018846	179.6
[M+Na]+	369.000788	187.6
[M-H]-	345.004294	184.5
[M+NH4]+	364.045393	193.7
[M+K]+	384.974728	179.9
[M+H-H2O]+	329.008830	173.1
[M+HCOO]-	391.009771	188.1
[M+CH3COO]-	405.025421	206.9
[M+Na-2H]-	366.986236	182.3
[M]+	346.01102142	181.0
[M]-	346.01211858	181.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.