CID 2764458

6-(2-chloroacetyl)-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C10H8ClNO3
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)CCl
InChI
InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKey
MIAHXWVABDHISZ-UHFFFAOYSA-N
Compound name
6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

152
Patents

225.01927 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02655 143.3
[M+Na]+ 248.00849 152.1
[M-H]- 224.01199 145.6
[M+NH4]+ 243.05309 160.0
[M+K]+ 263.98243 148.7
[M+H-H2O]+ 208.01653 137.6
[M+HCOO]- 270.01747 156.2
[M+CH3COO]- 284.03312 184.1
[M+Na-2H]- 245.99394 149.6
[M]+ 225.01872 143.9
[M]- 225.01982 143.9
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

patents stripe