CID 5467436

Nsc652201

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=C(C(=C2)OC)OC)OC)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C22H22N2O5/c1-14-17(10-16-11-18(27-2)21(29-4)19(12-16)28-3)22(26)24(23-14)20(25)13-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3/b17-10-
InChIKey
OJNHERKBJWOGLJ-YVLHZVERSA-N
Compound name
(4Z)-5-methyl-2-(2-phenylacetyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 193.3
[M+Na]+ 417.14208 201.8
[M-H]- 393.14558 201.3
[M+NH4]+ 412.18668 203.7
[M+K]+ 433.11602 197.6
[M+H-H2O]+ 377.15012 183.2
[M+HCOO]- 439.15106 213.4
[M+CH3COO]- 453.16671 222.1
[M+Na-2H]- 415.12753 190.7
[M]+ 394.15231 199.4
[M]- 394.15341 199.4
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.