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 148.8
[M+Na]+ 259.06893 155.1
[M-H]- 235.07243 152.5
[M+NH4]+ 254.11353 164.0
[M+K]+ 275.04287 150.4
[M+H-H2O]+ 219.07697 146.2
[M+HCOO]- 281.07791 168.3
[M+CH3COO]- 295.09356 185.2
[M+Na-2H]- 257.05438 156.9
[M]+ 236.07916 147.5
[M]- 236.08026 147.5
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.