CID 44592489

1150310-15-8

Structural Information

Molecular Formula
C15H15N3O5
SMILES
C1CCN(CC1)C(=O)/C(=C/C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])/C#N
InChI
InChI=1S/C15H15N3O5/c16-9-11(15(21)17-4-2-1-3-5-17)6-10-7-12(18(22)23)14(20)13(19)8-10/h6-8,19-20H,1-5H2/b11-6+
InChIKey
NVHDZUJODMCISU-IZZDOVSWSA-N
Compound name
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

317.10117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10845 176.5
[M+Na]+ 340.09039 181.7
[M-H]- 316.09389 177.4
[M+NH4]+ 335.13499 185.3
[M+K]+ 356.06433 173.6
[M+H-H2O]+ 300.09843 166.3
[M+HCOO]- 362.09937 188.7
[M+CH3COO]- 376.11502 205.2
[M+Na-2H]- 338.07584 176.8
[M]+ 317.10062 164.9
[M]- 317.10172 164.9
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

patents stripe