CID 12678705

5-(2-hydroxypropan-2-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CC(C)(C1=CC=C(S1)C(=O)O)O
InChI
InChI=1S/C8H10O3S/c1-8(2,11)6-4-3-5(12-6)7(9)10/h3-4,11H,1-2H3,(H,9,10)
InChIKey
MBXGTGPEONSASI-UHFFFAOYSA-N
Compound name
5-(2-hydroxypropan-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

186.03506 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 139.6
[M+Na]+ 209.02428 147.7
[M-H]- 185.02778 141.2
[M+NH4]+ 204.06888 160.4
[M+K]+ 224.99822 145.4
[M+H-H2O]+ 169.03232 135.5
[M+HCOO]- 231.03326 155.1
[M+CH3COO]- 245.04891 174.5
[M+Na-2H]- 207.00973 140.8
[M]+ 186.03451 141.2
[M]- 186.03561 141.2
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

patents stripe