CID 341613

87723-26-0

Structural Information

Molecular Formula
C18H14N2O9
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)OC2=O
InChI
InChI=1S/C18H14N2O9/c1-26-13-6-9(7-14(27-2)15(13)28-3)16(21)19-12-5-4-10(20(24)25)8-11(12)17(22)29-18(19)23/h4-8H,1-3H3
InChIKey
OWJJUNFVCFMWGL-UHFFFAOYSA-N
Compound name
6-nitro-1-(3,4,5-trimethoxybenzoyl)-3,1-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.06992 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07720 186.4
[M+Na]+ 425.05914 195.4
[M-H]- 401.06264 194.8
[M+NH4]+ 420.10374 194.5
[M+K]+ 441.03308 191.2
[M+H-H2O]+ 385.06718 180.7
[M+HCOO]- 447.06812 207.9
[M+CH3COO]- 461.08377 217.8
[M+Na-2H]- 423.04459 192.9
[M]+ 402.06937 194.6
[M]- 402.07047 194.6
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.