CID 40083

51685-33-7

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CN1CCN(CC1)C2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O4/c1-15-6-8-16(9-7-15)12-10-4-2-3-5-11(10)21-14(18)13(12)17(19)20/h2-5H,6-9H2,1H3
InChIKey
YENAYOJVUHVETP-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

289.10626 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.113536 163.5
[M+Na]+ 312.095478 170.2
[M-H]- 288.098984 169.0
[M+NH4]+ 307.140083 174.9
[M+K]+ 328.069418 163.7
[M+H-H2O]+ 272.103520 158.3
[M+HCOO]- 334.104461 181.1
[M+CH3COO]- 348.120111 196.0
[M+Na-2H]- 310.080926 171.2
[M]+ 289.10571142 160.9
[M]- 289.10680858 160.9
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.