CID 86811554

5-tert-butyl-4-(chlorosulfonyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H11ClO4S2
SMILES
CC(C)(C)C1=C(C=C(S1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C9H11ClO4S2/c1-9(2,3)7-6(16(10,13)14)4-5(15-7)8(11)12/h4H,1-3H3,(H,11,12)
InChIKey
IWVVYDXMOVDVSK-UHFFFAOYSA-N
Compound name
5-tert-butyl-4-chlorosulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.97873 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.986006 159.3
[M+Na]+ 304.967948 168.9
[M-H]- 280.971454 162.6
[M+NH4]+ 300.012553 178.0
[M+K]+ 320.941888 164.0
[M+H-H2O]+ 264.975990 156.4
[M+HCOO]- 326.976931 164.9
[M+CH3COO]- 340.992581 190.0
[M+Na-2H]- 302.953396 159.1
[M]+ 281.97818142 165.4
[M]- 281.97927858 165.4
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.