CID 714761

6,7-dimethoxy-2-(3-nitrophenyl)-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C16H12N2O6
SMILES
COC1=C(C=C2C(=C1)C(=O)OC(=N2)C3=CC(=CC=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C16H12N2O6/c1-22-13-7-11-12(8-14(13)23-2)17-15(24-16(11)19)9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3
InChIKey
HSFDECLWIMVSIE-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

328.06955 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07683 171.4
[M+Na]+ 351.05877 180.6
[M-H]- 327.06227 179.5
[M+NH4]+ 346.10337 182.8
[M+K]+ 367.03271 174.8
[M+H-H2O]+ 311.06681 166.3
[M+HCOO]- 373.06775 194.1
[M+CH3COO]- 387.08340 203.8
[M+Na-2H]- 349.04422 180.4
[M]+ 328.06900 176.4
[M]- 328.07010 176.4
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

patents stripe