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]+ 211.04234 145.5
[M+Na]+ 233.02428 154.3
[M-H]- 209.02778 153.8
[M+NH4]+ 228.06888 167.3
[M+K]+ 248.99822 153.5
[M+H-H2O]+ 193.03232 141.3
[M+HCOO]- 255.03326 164.1
[M+CH3COO]- 269.04891 182.3
[M+Na-2H]- 231.00973 144.3
[M]+ 210.03451 148.2
[M]- 210.03561 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.