CID 11094998

2-[(phenylsulfanyl)methyl]oxirane

Structural Information

Molecular Formula
C9H10OS
SMILES
C1C(O1)CSC2=CC=CC=C2
InChI
InChI=1S/C9H10OS/c1-2-4-9(5-3-1)11-7-8-6-10-8/h1-5,8H,6-7H2
InChIKey
MYBWNWNBXBBZKW-UHFFFAOYSA-N
Compound name
2-(phenylsulfanylmethyl)oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

105
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 127.6
[M+Na]+ 189.034458 137.2
[M-H]- 165.037964 136.1
[M+NH4]+ 184.079063 142.8
[M+K]+ 205.008398 135.9
[M+H-H2O]+ 149.042500 120.9
[M+HCOO]- 211.043441 147.2
[M+CH3COO]- 225.059091 141.8
[M+Na-2H]- 187.019906 134.2
[M]+ 166.04469142 132.6
[M]- 166.04578858 132.6
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