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]+ 185.06308 140.3
[M+Na]+ 207.04502 148.9
[M-H]- 183.04852 143.4
[M+NH4]+ 202.08962 162.3
[M+K]+ 223.01896 146.7
[M+H-H2O]+ 167.05306 136.1
[M+HCOO]- 229.05400 156.9
[M+CH3COO]- 243.06965 177.3
[M+Na-2H]- 205.03047 141.4
[M]+ 184.05525 142.8
[M]- 184.05635 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.