CID 5228831

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

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1COC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-8-3-4-14-9-2-1-6(10(12)13)5-7(8)9/h1-2,5H,3-4H2
InChIKey
KUAWMWVXZMQZLD-UHFFFAOYSA-N
Compound name
6-nitro-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

193.0375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 134.6
[M+Na]+ 216.026718 142.0
[M-H]- 192.030224 140.0
[M+NH4]+ 211.071323 152.9
[M+K]+ 232.000658 137.5
[M+H-H2O]+ 176.034760 133.3
[M+HCOO]- 238.035701 157.0
[M+CH3COO]- 252.051351 176.4
[M+Na-2H]- 214.012166 144.8
[M]+ 193.03695142 133.0
[M]- 193.03804858 133.0
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