CID 6433857

4-(2-(p-nitrobenzoyl)vinyl)antipyrine

Structural Information

Molecular Formula
C20H17N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N3O4/c1-14-18(20(25)22(21(14)2)16-6-4-3-5-7-16)12-13-19(24)15-8-10-17(11-9-15)23(26)27/h3-13H,1-2H3/b13-12+
InChIKey
FXENHVAKXUAXAJ-OUKQBFOZSA-N
Compound name
1,5-dimethyl-4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 184.0
[M+Na]+ 386.11114 199.0
[M+NH4]+ 381.15574 189.4
[M+K]+ 402.08508 196.6
[M-H]- 362.11464 188.9
[M+Na-2H]- 384.09659 191.5
[M]+ 363.12137 187.3
[M]- 363.12247 187.3
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.