CID 539510

1-(benzoxazol-2-ylthio)-propan-2-one

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CC(=O)CSC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C10H9NO2S/c1-7(12)6-14-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3
InChIKey
AVEPOFNIZNWZCL-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylsulfanyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

207.0354 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 140.9
[M+Na]+ 230.024618 152.0
[M-H]- 206.028124 145.9
[M+NH4]+ 225.069223 161.2
[M+K]+ 245.998558 150.1
[M+H-H2O]+ 190.032660 135.4
[M+HCOO]- 252.033601 159.9
[M+CH3COO]- 266.049251 183.0
[M+Na-2H]- 228.010066 145.9
[M]+ 207.03485142 147.7
[M]- 207.03594858 147.7
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

No patent data available for this compound.