CID 21789890

Brn 4433973

Structural Information

Molecular Formula
C10H10O3S
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC=CS2
InChI
InChI=1S/C10H10O3S/c1-6(11)7-5-9(12)13-10(7)8-3-2-4-14-8/h2-4,7,10H,5H2,1H3/t7-,10+/m1/s1
InChIKey
FIPFPIJJBZYGAA-XCBNKYQSSA-N
Compound name
(4S,5S)-4-acetyl-5-thiophen-2-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.042336 145.5
[M+Na]+ 233.024278 154.3
[M-H]- 209.027784 153.8
[M+NH4]+ 228.068883 167.3
[M+K]+ 248.998218 153.5
[M+H-H2O]+ 193.032320 141.3
[M+HCOO]- 255.033261 164.1
[M+CH3COO]- 269.048911 182.3
[M+Na-2H]- 231.009726 144.3
[M]+ 210.03451142 148.2
[M]- 210.03560858 148.2
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

No patent data available for this compound.