CID 14837639

133860-42-1

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=CC(=C(S1)C(=O)C)O
InChI
InChI=1S/C7H8O2S/c1-4-3-6(9)7(10-4)5(2)8/h3,9H,1-2H3
InChIKey
IOOPSZCABYNBDZ-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-5-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

54
Patents

156.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 129.8
[M+Na]+ 179.01372 139.6
[M-H]- 155.01722 133.3
[M+NH4]+ 174.05832 153.0
[M+K]+ 194.98766 137.5
[M+H-H2O]+ 139.02176 125.6
[M+HCOO]- 201.02270 148.5
[M+CH3COO]- 215.03835 172.9
[M+Na-2H]- 176.99917 130.4
[M]+ 156.02395 132.5
[M]- 156.02505 132.5
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