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]+ 282.98601 159.3
[M+Na]+ 304.96795 168.9
[M-H]- 280.97145 162.6
[M+NH4]+ 300.01255 178.0
[M+K]+ 320.94189 164.0
[M+H-H2O]+ 264.97599 156.4
[M+HCOO]- 326.97693 164.9
[M+CH3COO]- 340.99258 190.0
[M+Na-2H]- 302.95340 159.1
[M]+ 281.97818 165.4
[M]- 281.97928 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.