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]+ 237.086986 149.0
[M+Na]+ 259.068928 156.4
[M-H]- 235.072434 152.9
[M+NH4]+ 254.113533 164.5
[M+K]+ 275.042868 151.1
[M+H-H2O]+ 219.076970 146.4
[M+HCOO]- 281.077911 169.4
[M+CH3COO]- 295.093561 186.3
[M+Na-2H]- 257.054376 157.6
[M]+ 236.07916142 148.8
[M]- 236.08025858 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.