CID 214647

4h-1-benzopyran-2-carbonitrile, 6-nitro-4-oxo-

Structural Information

Molecular Formula
C10H4N2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C=C(O2)C#N
InChI
InChI=1S/C10H4N2O4/c11-5-7-4-9(13)8-3-6(12(14)15)1-2-10(8)16-7/h1-4H
InChIKey
YAQLDRTTWWSTKJ-UHFFFAOYSA-N
Compound name
6-nitro-4-oxochromene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

216.0171 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02438 147.5
[M+Na]+ 239.00632 159.3
[M-H]- 215.00982 152.4
[M+NH4]+ 234.05092 163.2
[M+K]+ 254.98026 152.4
[M+H-H2O]+ 199.01436 138.8
[M+HCOO]- 261.01530 168.3
[M+CH3COO]- 275.03095 193.5
[M+Na-2H]- 236.99177 156.5
[M]+ 216.01655 143.8
[M]- 216.01765 143.8
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