CID 506526

Schembl2157863

Structural Information

Molecular Formula
C20H19NO6S3
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)O)C
InChI
InChI=1S/C20H19NO6S3/c1-12-4-9-18(13(2)10-12)30(26,27)21-16-11-17(28-19(16)20(22)23)14-5-7-15(8-6-14)29(3,24)25/h4-11,21H,1-3H3,(H,22,23)
InChIKey
YIKVXZJXLVDZIZ-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

465.03745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.04473 208.5
[M+Na]+ 488.02667 215.8
[M-H]- 464.03017 215.7
[M+NH4]+ 483.07127 217.6
[M+K]+ 504.00061 208.1
[M+H-H2O]+ 448.03471 201.9
[M+HCOO]- 510.03565 214.0
[M+CH3COO]- 524.05130 227.1
[M+Na-2H]- 486.01212 209.4
[M]+ 465.03690 212.9
[M]- 465.03800 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.