CID 83233920

4-tert-butylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C9H12O2S
SMILES
CC(C)(C)C1=CSC=C1C(=O)O
InChI
InChI=1S/C9H12O2S/c1-9(2,3)7-5-12-4-6(7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKey
SJJUMUZKILMIIZ-UHFFFAOYSA-N
Compound name
4-tert-butylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.063076 140.3
[M+Na]+ 207.045018 148.9
[M-H]- 183.048524 143.4
[M+NH4]+ 202.089623 162.3
[M+K]+ 223.018958 146.7
[M+H-H2O]+ 167.053060 136.1
[M+HCOO]- 229.054001 156.9
[M+CH3COO]- 243.069651 177.3
[M+Na-2H]- 205.030466 141.4
[M]+ 184.05525142 142.8
[M]- 184.05634858 142.8
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.