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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.01885 179.6
[M+Na]+ 369.00079 187.6
[M-H]- 345.00429 184.5
[M+NH4]+ 364.04539 193.7
[M+K]+ 384.97473 179.9
[M+H-H2O]+ 329.00883 173.1
[M+HCOO]- 391.00977 188.1
[M+CH3COO]- 405.02542 206.9
[M+Na-2H]- 366.98624 182.3
[M]+ 346.01102 181.0
[M]- 346.01212 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.