CID 386792

Nsc679500

Structural Information

Molecular Formula
C21H21N5O4
SMILES
CCOC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C(=O)CC(=O)NC3=CC=CC=C3)C
InChI
InChI=1S/C21H21N5O4/c1-3-30-17-11-9-16(10-12-17)23-24-20-14(2)25-26(21(20)29)19(28)13-18(27)22-15-7-5-4-6-8-15/h4-12,20H,3,13H2,1-2H3,(H,22,27)
InChIKey
SYHABPMUAFSJJO-UHFFFAOYSA-N
Compound name
3-[4-[(4-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-3-oxo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.15936 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16664 195.5
[M+Na]+ 430.14858 200.8
[M-H]- 406.15208 205.7
[M+NH4]+ 425.19318 205.0
[M+K]+ 446.12252 197.9
[M+H-H2O]+ 390.15662 183.8
[M+HCOO]- 452.15756 221.1
[M+CH3COO]- 466.17321 234.2
[M+Na-2H]- 428.13403 196.7
[M]+ 407.15881 199.2
[M]- 407.15991 199.2
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.