CID 16767441

66738-55-4

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

46
Patents

184.01941 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 138.1
[M+Na]+ 207.00863 146.4
[M-H]- 183.01213 141.1
[M+NH4]+ 202.05323 159.6
[M+K]+ 222.98257 144.4
[M+H-H2O]+ 167.01667 133.3
[M+HCOO]- 229.01761 155.9
[M+CH3COO]- 243.03326 176.7
[M+Na-2H]- 204.99408 137.8
[M]+ 184.01886 140.8
[M]- 184.01996 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