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]+ 208.04268 140.9
[M+Na]+ 230.02462 152.0
[M-H]- 206.02812 145.9
[M+NH4]+ 225.06922 161.2
[M+K]+ 245.99856 150.1
[M+H-H2O]+ 190.03266 135.4
[M+HCOO]- 252.03360 159.9
[M+CH3COO]- 266.04925 183.0
[M+Na-2H]- 228.01007 145.9
[M]+ 207.03485 147.7
[M]- 207.03595 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.