CID 97797

2-phenyl-1,3-oxathiolane

Structural Information

Molecular Formula
C9H10OS
SMILES
C1CSC(O1)C2=CC=CC=C2
InChI
InChI=1S/C9H10OS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
InChIKey
ZEBCRXPJGNVRKH-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-oxathiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

166.04524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 132.1
[M+Na]+ 189.034458 139.7
[M-H]- 165.037964 139.7
[M+NH4]+ 184.079063 153.7
[M+K]+ 205.008398 138.6
[M+H-H2O]+ 149.042500 126.8
[M+HCOO]- 211.043441 150.7
[M+CH3COO]- 225.059091 146.3
[M+Na-2H]- 187.019906 135.9
[M]+ 166.04469142 131.9
[M]- 166.04578858 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe