CID 5467427

Nsc652189

Structural Information

Molecular Formula
C21H19ClN2O5
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+
InChIKey
OIBGKDWRHLRRSB-CXUHLZMHSA-N
Compound name
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.09824 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10552 195.0
[M+Na]+ 437.08746 205.6
[M-H]- 413.09096 203.4
[M+NH4]+ 432.13206 205.8
[M+K]+ 453.06140 200.2
[M+H-H2O]+ 397.09550 185.8
[M+HCOO]- 459.09644 210.8
[M+CH3COO]- 473.11209 224.0
[M+Na-2H]- 435.07291 191.9
[M]+ 414.09769 203.4
[M]- 414.09879 203.4
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.