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 185.6
[M+Na]+ 386.11114 193.3
[M-H]- 362.11464 193.8
[M+NH4]+ 381.15574 196.0
[M+K]+ 402.08508 183.6
[M+H-H2O]+ 346.11918 180.0
[M+HCOO]- 408.12012 208.0
[M+CH3COO]- 422.13577 210.0
[M+Na-2H]- 384.09659 187.5
[M]+ 363.12137 186.1
[M]- 363.12247 186.1
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.