CID 5465898

Nsc667236

Structural Information

Molecular Formula
C16H8N2O5
SMILES
C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3)O)OC2=O)C#N)[N+](=O)[O-]
InChI
InChI=1S/C16H8N2O5/c17-8-13-12-6-5-11(19)7-14(12)23-16(20)15(13)9-1-3-10(4-2-9)18(21)22/h1-7,19H
InChIKey
GQFKXXVHZPTUJA-UHFFFAOYSA-N
Compound name
7-hydroxy-3-(4-nitrophenyl)-2-oxochromene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.04333 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05061 176.3
[M+Na]+ 331.03255 187.6
[M-H]- 307.03605 182.2
[M+NH4]+ 326.07715 187.5
[M+K]+ 347.00649 178.4
[M+H-H2O]+ 291.04059 165.9
[M+HCOO]- 353.04153 194.7
[M+CH3COO]- 367.05718 208.1
[M+Na-2H]- 329.01800 182.5
[M]+ 308.04278 172.0
[M]- 308.04388 172.0
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

No patent data available for this compound.