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

literature stripe

Patent stripe

patents stripe