CID 9588472

Brn 5624938

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]+ 363.14516 185.1
[M+Na]+ 385.12710 190.7
[M-H]- 361.13060 192.3
[M+NH4]+ 380.17170 195.4
[M+K]+ 401.10104 184.9
[M+H-H2O]+ 345.13514 174.3
[M+HCOO]- 407.13608 207.9
[M+CH3COO]- 421.15173 217.1
[M+Na-2H]- 383.11255 186.9
[M]+ 362.13733 184.3
[M]- 362.13843 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.