CID 5467426

Nsc652188

Structural Information

Molecular Formula
C20H17ClN2O4
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C=C2)OC)OC)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11H,1-3H3/b16-10+
InChIKey
VDOJIDANOLMWHT-MHWRWJLKSA-N
Compound name
(4E)-2-(4-chlorobenzoyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.08768 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09496 188.5
[M+Na]+ 407.07690 199.0
[M-H]- 383.08040 196.7
[M+NH4]+ 402.12150 200.4
[M+K]+ 423.05084 192.9
[M+H-H2O]+ 367.08494 179.3
[M+HCOO]- 429.08588 204.5
[M+CH3COO]- 443.10153 217.6
[M+Na-2H]- 405.06235 186.3
[M]+ 384.08713 194.7
[M]- 384.08823 194.7
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

No patent data available for this compound.