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

11
Patents

186.03506 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.042336 139.6
[M+Na]+ 209.024278 147.7
[M-H]- 185.027784 141.2
[M+NH4]+ 204.068883 160.4
[M+K]+ 224.998218 145.4
[M+H-H2O]+ 169.032320 135.5
[M+HCOO]- 231.033261 155.1
[M+CH3COO]- 245.048911 174.5
[M+Na-2H]- 207.009726 140.8
[M]+ 186.03451142 141.2
[M]- 186.03560858 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