CID 708712

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

Structural Information

Molecular Formula
C15H11NO2
SMILES
CC1=CC(=CC=C1)C2=NC3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C15H11NO2/c1-10-5-4-6-11(9-10)14-16-13-8-3-2-7-12(13)15(17)18-14/h2-9H,1H3
InChIKey
QLLAOEHPWSMBGB-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

237.07898 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.086256 150.4
[M+Na]+ 260.068198 161.3
[M-H]- 236.071704 158.2
[M+NH4]+ 255.112803 166.7
[M+K]+ 276.042138 157.8
[M+H-H2O]+ 220.076240 142.0
[M+HCOO]- 282.077181 172.6
[M+CH3COO]- 296.092831 164.1
[M+Na-2H]- 258.053646 159.6
[M]+ 237.07843142 152.9
[M]- 237.07952858 152.9
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