CID 21260742

2-(3,5-dimethylthiophen-2-yl)acetic acid

Structural Information

Molecular Formula
C8H10O2S
SMILES
CC1=CC(=C(S1)CC(=O)O)C
InChI
InChI=1S/C8H10O2S/c1-5-3-6(2)11-7(5)4-8(9)10/h3H,4H2,1-2H3,(H,9,10)
InChIKey
JHWOGQXJVAHIFI-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

170.04015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04743 136.3
[M+Na]+ 193.02937 146.8
[M+NH4]+ 188.07397 144.8
[M+K]+ 209.00331 141.5
[M-H]- 169.03287 137.1
[M+Na-2H]- 191.01482 139.9
[M]+ 170.03960 138.3
[M]- 170.04070 138.3
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