CID 9543496

5'-acetyl-4-{[(2,4-dimethylphenyl)sulfonyl]amino}-2,2'-bithiophene-5-carboxylic acid

Structural Information

Molecular Formula
C19H17NO5S3
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(S3)C(=O)C)C(=O)O)C
InChI
InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
InChIKey
CMHHNHDPPWDNAH-UHFFFAOYSA-N
Compound name
5-(5-acetylthiophen-2-yl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

435.0269 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.03418 203.2
[M+Na]+ 458.01612 212.3
[M-H]- 434.01962 212.1
[M+NH4]+ 453.06072 216.1
[M+K]+ 473.99006 205.2
[M+H-H2O]+ 418.02416 198.2
[M+HCOO]- 480.02510 211.4
[M+CH3COO]- 494.04075 222.7
[M+Na-2H]- 456.00157 200.4
[M]+ 435.02635 209.6
[M]- 435.02745 209.6
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

patents stripe