CID 30409

20973-06-2

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CCCN1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4/c1-2-5-12-7-17-10-4-3-8(13(15)16)6-9(10)11(12)14/h3-4,6H,2,5,7H2,1H3
InChIKey
MPOXZAJKGVAEAB-UHFFFAOYSA-N
Compound name
6-nitro-3-propyl-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 149.0
[M+Na]+ 259.06893 156.4
[M-H]- 235.07243 152.9
[M+NH4]+ 254.11353 164.5
[M+K]+ 275.04287 151.1
[M+H-H2O]+ 219.07697 146.4
[M+HCOO]- 281.07791 169.4
[M+CH3COO]- 295.09356 186.3
[M+Na-2H]- 257.05438 157.6
[M]+ 236.07916 148.8
[M]- 236.08026 148.8
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.