CID 5467445

Nsc652213

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=C(C=C2)OC)OC)C(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C22H21N3O5/c1-13-18(11-15-5-10-19(29-3)20(12-15)30-4)22(28)25(24-13)21(27)16-6-8-17(9-7-16)23-14(2)26/h5-12H,1-4H3,(H,23,26)/b18-11-
InChIKey
RPKJQAHOFWQAHG-WQRHYEAKSA-N
Compound name
N-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazole-1-carbonyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.2
[M+Na]+ 430.13735 203.7
[M-H]- 406.14085 204.4
[M+NH4]+ 425.18195 205.6
[M+K]+ 446.11129 199.6
[M+H-H2O]+ 390.14539 186.1
[M+HCOO]- 452.14633 216.5
[M+CH3COO]- 466.16198 227.0
[M+Na-2H]- 428.12280 193.3
[M]+ 407.14758 200.3
[M]- 407.14868 200.3
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.