CID 30450

Brn 1133402

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]+ 237.086986 148.8
[M+Na]+ 259.068928 155.1
[M-H]- 235.072434 152.5
[M+NH4]+ 254.113533 164.0
[M+K]+ 275.042868 150.4
[M+H-H2O]+ 219.076970 146.2
[M+HCOO]- 281.077911 168.3
[M+CH3COO]- 295.093561 185.2
[M+Na-2H]- 257.054376 156.9
[M]+ 236.07916142 147.5
[M]- 236.08025858 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.