CID 415973

Nsc74814

Structural Information

Molecular Formula
C17H18N2O5
SMILES
C1CCN(CC1)CCC(=O)C2=CC3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C17H18N2O5/c20-15(6-9-18-7-2-1-3-8-18)14-11-12-10-13(19(22)23)4-5-16(12)24-17(14)21/h4-5,10-11H,1-3,6-9H2
InChIKey
XVWIQINIWGDZPG-UHFFFAOYSA-N
Compound name
6-nitro-3-(3-piperidin-1-ylpropanoyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12158 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12886 174.0
[M+Na]+ 353.11080 178.2
[M-H]- 329.11430 179.9
[M+NH4]+ 348.15540 184.4
[M+K]+ 369.08474 171.8
[M+H-H2O]+ 313.11884 169.0
[M+HCOO]- 375.11978 191.3
[M+CH3COO]- 389.13543 203.1
[M+Na-2H]- 351.09625 179.7
[M]+ 330.12103 171.6
[M]- 330.12213 171.6
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.