CID 9588472

Acetic acid, (p-((3-methyl-5-oxo-2-pyrazolin-4-ylidene)methyl)phenoxy)-, benzylidenehydrazide

Structural Information

Molecular Formula
C20H18N4O3
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC=CC=C3
InChI
InChI=1S/C20H18N4O3/c1-14-18(20(26)24-22-14)11-15-7-9-17(10-8-15)27-13-19(25)23-21-12-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,23,25)(H,24,26)/b18-11-,21-12+
InChIKey
KTYQBDDASANKTE-YWCFWNIMSA-N
Compound name
N-[(E)-benzylideneamino]-2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13788 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.145156 185.1
[M+Na]+ 385.127098 190.7
[M-H]- 361.130604 192.3
[M+NH4]+ 380.171703 195.4
[M+K]+ 401.101038 184.9
[M+H-H2O]+ 345.135140 174.3
[M+HCOO]- 407.136081 207.9
[M+CH3COO]- 421.151731 217.1
[M+Na-2H]- 383.112546 186.9
[M]+ 362.13733142 184.3
[M]- 362.13842858 184.3
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.