CID 16767441

2-(5-acetylthiophen-2-yl)acetic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
CC(=O)C1=CC=C(S1)CC(=O)O
InChI
InChI=1S/C8H8O3S/c1-5(9)7-3-2-6(12-7)4-8(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKey
DQCRHXGMBKPIEI-UHFFFAOYSA-N
Compound name
2-(5-acetylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

184.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 138.1
[M+Na]+ 207.008628 146.4
[M-H]- 183.012134 141.1
[M+NH4]+ 202.053233 159.6
[M+K]+ 222.982568 144.4
[M+H-H2O]+ 167.016670 133.3
[M+HCOO]- 229.017611 155.9
[M+CH3COO]- 243.033261 176.7
[M+Na-2H]- 204.994076 137.8
[M]+ 184.01886142 140.8
[M]- 184.01995858 140.8
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