CID 71756221

6-bromo-8-nitro-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula
C9H6BrNO4
SMILES
C1COC2=C(C1=O)C=C(C=C2[N+](=O)[O-])Br
InChI
InChI=1S/C9H6BrNO4/c10-5-3-6-8(12)1-2-15-9(6)7(4-5)11(13)14/h3-4H,1-2H2
InChIKey
PSFMGAPKAQACDX-UHFFFAOYSA-N
Compound name
6-bromo-8-nitro-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

270.94803 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95531 148.9
[M+Na]+ 293.93725 159.7
[M-H]- 269.94075 156.7
[M+NH4]+ 288.98185 167.9
[M+K]+ 309.91119 146.7
[M+H-H2O]+ 253.94529 152.8
[M+HCOO]- 315.94623 168.6
[M+CH3COO]- 329.96188 187.8
[M+Na-2H]- 291.92270 158.7
[M]+ 270.94748 166.8
[M]- 270.94858 166.8
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

patents stripe