CID 6479341

Chembl2297173

Structural Information

Molecular Formula
C19H15N3O7
SMILES
C\1NC/C(=C\C2=CC(=C(C=C2)O)[N+](=O)[O-])/C(=O)/C1=C/C3=CC(=C(C=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O7/c23-17-3-1-11(7-15(17)21(26)27)5-13-9-20-10-14(19(13)25)6-12-2-4-18(24)16(8-12)22(28)29/h1-8,20,23-24H,9-10H2/b13-5+,14-6+
InChIKey
YHPWRQPORKRTMM-ACFHMISVSA-N
Compound name
(3E,5E)-3,5-bis[(4-hydroxy-3-nitrophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.091 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09828 190.0
[M+Na]+ 420.08022 192.3
[M-H]- 396.08372 194.0
[M+NH4]+ 415.12482 194.7
[M+K]+ 436.05416 177.9
[M+H-H2O]+ 380.08826 189.0
[M+HCOO]- 442.08920 205.7
[M+CH3COO]- 456.10485 202.1
[M+Na-2H]- 418.06567 193.7
[M]+ 397.09045 180.3
[M]- 397.09155 180.3
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.