CID 39687

4-dipropylamino-3-nitrocoumarin

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CCCN(CCC)C1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C15H18N2O4/c1-3-9-16(10-4-2)13-11-7-5-6-8-12(11)21-15(18)14(13)17(19)20/h5-8H,3-4,9-10H2,1-2H3
InChIKey
YXNQAAAQDAFEDN-UHFFFAOYSA-N
Compound name
4-(dipropylamino)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

290.12665 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 165.8
[M+Na]+ 313.11587 172.5
[M-H]- 289.11937 172.3
[M+NH4]+ 308.16047 180.7
[M+K]+ 329.08981 167.5
[M+H-H2O]+ 273.12391 162.6
[M+HCOO]- 335.12485 190.3
[M+CH3COO]- 349.14050 203.4
[M+Na-2H]- 311.10132 173.4
[M]+ 290.12610 169.7
[M]- 290.12720 169.7
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.