CID 5467419

Nsc652180

Structural Information

Molecular Formula
C20H18N2O5
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C=C2)OC)OC)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C20H18N2O5/c1-12-15(10-13-8-9-17(26-2)18(11-13)27-3)20(25)22(21-12)19(24)14-6-4-5-7-16(14)23/h4-11,23H,1-3H3/b15-10+
InChIKey
MVLPVVYJOQLEQH-XNTDXEJSSA-N
Compound name
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

366.12158 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 184.8
[M+Na]+ 389.11080 193.8
[M-H]- 365.11430 191.9
[M+NH4]+ 384.15540 195.7
[M+K]+ 405.08474 189.3
[M+H-H2O]+ 349.11884 175.5
[M+HCOO]- 411.11978 204.1
[M+CH3COO]- 425.13543 214.1
[M+Na-2H]- 387.09625 182.9
[M]+ 366.12103 188.5
[M]- 366.12213 188.5
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.