CID 415971

Nsc74812

Structural Information

Molecular Formula
C16H18N2O6
SMILES
CCN(CC)CCOC(=O)C1=CC2=C(C=CC(=C2)[N+](=O)[O-])OC1=O
InChI
InChI=1S/C16H18N2O6/c1-3-17(4-2)7-8-23-15(19)13-10-11-9-12(18(21)22)5-6-14(11)24-16(13)20/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKey
DPPPOXFUPWRPES-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 6-nitro-2-oxochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12378 175.0
[M+Na]+ 357.10572 180.8
[M-H]- 333.10922 181.3
[M+NH4]+ 352.15032 187.7
[M+K]+ 373.07966 176.8
[M+H-H2O]+ 317.11376 171.2
[M+HCOO]- 379.11470 198.6
[M+CH3COO]- 393.13035 209.9
[M+Na-2H]- 355.09117 181.4
[M]+ 334.11595 180.5
[M]- 334.11705 180.5
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.