CID 30450

21038-11-9

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CCC(=O)N1CC2=C(CO1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4/c1-2-11(14)12-6-8-3-4-10(13(15)16)5-9(8)7-17-12/h3-5H,2,6-7H2,1H3
InChIKey
PMMVHZSWDJDSQU-UHFFFAOYSA-N
Compound name
1-(7-nitro-1,4-dihydro-2,3-benzoxazin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 148.1
[M+Na]+ 259.06893 160.9
[M+NH4]+ 254.11353 155.5
[M+K]+ 275.04287 158.5
[M-H]- 235.07243 151.8
[M+Na-2H]- 257.05438 152.2
[M]+ 236.07916 150.7
[M]- 236.08026 150.7
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.