CID 477137

6-chloro-4-ethynyl-4-propyl-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CCCC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C#C
InChI
InChI=1S/C13H12ClNO2/c1-3-7-13(4-2)10-8-9(14)5-6-11(10)15-12(16)17-13/h2,5-6,8H,3,7H2,1H3,(H,15,16)
InChIKey
QOMQIYZUZZTHIM-UHFFFAOYSA-N
Compound name
6-chloro-4-ethynyl-4-propyl-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.05565 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 151.1
[M+Na]+ 272.04487 163.9
[M-H]- 248.04837 152.1
[M+NH4]+ 267.08947 167.5
[M+K]+ 288.01881 156.2
[M+H-H2O]+ 232.05291 140.0
[M+HCOO]- 294.05385 159.2
[M+CH3COO]- 308.06950 197.1
[M+Na-2H]- 270.03032 156.5
[M]+ 249.05510 147.2
[M]- 249.05620 147.2
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.