CID 2819856

3-chloro-4-(propane-2-sulfonyl)-thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H9ClO4S2
SMILES
CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)O
InChI
InChI=1S/C8H9ClO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKey
YBTCUNQIEVRDNE-UHFFFAOYSA-N
Compound name
3-chloro-4-propan-2-ylsulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

267.96307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.97035 153.4
[M+Na]+ 290.95229 162.9
[M-H]- 266.95579 156.7
[M+NH4]+ 285.99689 172.6
[M+K]+ 306.92623 158.2
[M+H-H2O]+ 250.96033 150.4
[M+HCOO]- 312.96127 159.8
[M+CH3COO]- 326.97692 188.1
[M+Na-2H]- 288.93774 151.7
[M]+ 267.96252 159.3
[M]- 267.96362 159.3
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

patents stripe