CID 702833

2-(3-chlorophenyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C14H8ClNO2
SMILES
C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H8ClNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
InChIKey
NJISSPNMTCZNHF-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

257.02435 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03163 152.4
[M+Na]+ 280.01357 164.4
[M-H]- 256.01707 160.0
[M+NH4]+ 275.05817 168.7
[M+K]+ 295.98751 159.6
[M+H-H2O]+ 240.02161 144.6
[M+HCOO]- 302.02255 170.2
[M+CH3COO]- 316.03820 166.1
[M+Na-2H]- 277.99902 161.5
[M]+ 257.02380 156.8
[M]- 257.02490 156.8
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