CID 3326827

Clethodim oxazole

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CCC1=NC2=C(O1)CC(CC2=O)CC(C)SCC
InChI
InChI=1S/C14H21NO2S/c1-4-13-15-14-11(16)7-10(8-12(14)17-13)6-9(3)18-5-2/h9-10H,4-8H2,1-3H3
InChIKey
WHFXMHVIMZTIOR-UHFFFAOYSA-N
Compound name
2-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 162.3
[M+Na]+ 290.11852 170.0
[M-H]- 266.12202 166.0
[M+NH4]+ 285.16312 180.4
[M+K]+ 306.09246 167.9
[M+H-H2O]+ 250.12656 156.6
[M+HCOO]- 312.12750 175.4
[M+CH3COO]- 326.14315 198.3
[M+Na-2H]- 288.10397 161.3
[M]+ 267.12875 167.0
[M]- 267.12985 167.0
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.