CID 39683

50527-27-0

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CCCCNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C13H14N2O4/c1-2-3-8-14-11-9-6-4-5-7-10(9)19-13(16)12(11)15(17)18/h4-7,14H,2-3,8H2,1H3
InChIKey
UMKVLFMFXZVPTH-UHFFFAOYSA-N
Compound name
4-(butylamino)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

262.09537 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 155.3
[M+Na]+ 285.08459 169.3
[M+NH4]+ 280.12919 162.9
[M+K]+ 301.05853 165.4
[M-H]- 261.08809 160.7
[M+Na-2H]- 283.07004 160.8
[M]+ 262.09482 158.7
[M]- 262.09592 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

patents stripe