CID 4316

Al5927

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₅S₃

SMILES

COC1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(S2)S(=O)(=O)N

InChI

InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

InChIKey

LRRAIRJIZOLGPR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 362.0065 Da
Monoisotopic Mass: 1.3
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]+	363.013776	182.8
[M+Na]+	384.995718	190.3
[M-H]-	360.999224	187.5
[M+NH4]+	380.040323	196.0
[M+K]+	400.969658	183.1
[M+H-H2O]+	345.003760	176.1
[M+HCOO]-	407.004701	191.5
[M+CH3COO]-	421.020351	209.0
[M+Na-2H]-	382.981166	186.0
[M]+	362.00595142	185.4
[M]-	362.00704858	185.4

Literature stripe

literature stripe

Patent stripe

patents stripe