CID 39685

Coumarin, 4-anilino-3-nitro-

Structural Information

Molecular Formula
C15H10N2O4
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O4/c18-15-14(17(19)20)13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)21-15/h1-9,16H
InChIKey
PUDUMDVYKGGXBP-UHFFFAOYSA-N
Compound name
4-anilino-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

282.06406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07134 158.6
[M+Na]+ 305.05328 166.1
[M-H]- 281.05678 167.3
[M+NH4]+ 300.09788 172.5
[M+K]+ 321.02722 159.3
[M+H-H2O]+ 265.06132 154.5
[M+HCOO]- 327.06226 183.8
[M+CH3COO]- 341.07791 196.2
[M+Na-2H]- 303.03873 169.5
[M]+ 282.06351 158.7
[M]- 282.06461 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.