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 134.4
[M+Na]+ 193.02937 143.8
[M-H]- 169.03287 137.7
[M+NH4]+ 188.07397 157.0
[M+K]+ 209.00331 141.4
[M+H-H2O]+ 153.03741 130.0
[M+HCOO]- 215.03835 152.8
[M+CH3COO]- 229.05400 175.9
[M+Na-2H]- 191.01482 134.5
[M]+ 170.03960 137.4
[M]- 170.04070 137.4
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