CID 245823

2-propyl-4h-3,1-benzoxathiin-4-one

Structural Information

Molecular Formula
C11H12O2S
SMILES
CCCC1OC(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C11H12O2S/c1-2-5-10-13-11(12)8-6-3-4-7-9(8)14-10/h3-4,6-7,10H,2,5H2,1H3
InChIKey
ORSQFKFICRADEJ-UHFFFAOYSA-N
Compound name
2-propyl-3,1-benzoxathiin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.063076 140.7
[M+Na]+ 231.045018 149.1
[M-H]- 207.048524 146.0
[M+NH4]+ 226.089623 160.3
[M+K]+ 247.018958 147.1
[M+H-H2O]+ 191.053060 135.2
[M+HCOO]- 253.054001 156.5
[M+CH3COO]- 267.069651 184.7
[M+Na-2H]- 229.030466 145.9
[M]+ 208.05525142 143.1
[M]- 208.05634858 143.1
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.