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 155.6
[M+Na]+ 285.08459 163.0
[M-H]- 261.08809 161.1
[M+NH4]+ 280.12919 171.1
[M+K]+ 301.05853 157.1
[M+H-H2O]+ 245.09263 152.9
[M+HCOO]- 307.09357 180.3
[M+CH3COO]- 321.10922 194.0
[M+Na-2H]- 283.07004 165.1
[M]+ 262.09482 157.7
[M]- 262.09592 157.7
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.