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

146
Patents

193.0375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 134.6
[M+Na]+ 216.02672 142.0
[M-H]- 192.03022 140.0
[M+NH4]+ 211.07132 152.9
[M+K]+ 232.00066 137.5
[M+H-H2O]+ 176.03476 133.3
[M+HCOO]- 238.03570 157.0
[M+CH3COO]- 252.05135 176.4
[M+Na-2H]- 214.01217 144.8
[M]+ 193.03695 133.0
[M]- 193.03805 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