CID 12649933

5-(2-hydroxy-2-methylpropyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O3S
SMILES
CC(C)(CC1=CC=C(S1)C(=O)O)O
InChI
InChI=1S/C9H12O3S/c1-9(2,12)5-6-3-4-7(13-6)8(10)11/h3-4,12H,5H2,1-2H3,(H,10,11)
InChIKey
GACGOYYBOFRKEA-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-2-methylpropyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05072 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 144.1
[M+Na]+ 223.039938 151.8
[M-H]- 199.043444 145.5
[M+NH4]+ 218.084543 164.4
[M+K]+ 239.013878 149.2
[M+H-H2O]+ 183.047980 139.8
[M+HCOO]- 245.048921 159.3
[M+CH3COO]- 259.064571 177.5
[M+Na-2H]- 221.025386 144.9
[M]+ 200.05017142 146.1
[M]- 200.05126858 146.1
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.