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

40
Patents

267.96307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.970346 153.4
[M+Na]+ 290.952288 162.9
[M-H]- 266.955794 156.7
[M+NH4]+ 285.996893 172.6
[M+K]+ 306.926228 158.2
[M+H-H2O]+ 250.960330 150.4
[M+HCOO]- 312.961271 159.8
[M+CH3COO]- 326.976921 188.1
[M+Na-2H]- 288.937736 151.7
[M]+ 267.96252142 159.3
[M]- 267.96361858 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