CID 135754404

Brn 5643940

Structural Information

Molecular Formula
C21H20N4O4
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C(\C)/C3=CC=C(C=C3)O
InChI
InChI=1S/C21H20N4O4/c1-13(16-5-7-17(26)8-6-16)22-24-20(27)12-29-18-9-3-15(4-10-18)11-19-14(2)23-25-21(19)28/h3-11,26H,12H2,1-2H3,(H,24,27)(H,25,28)/b19-11-,22-13+
InChIKey
NCJJACZNYPGTGG-VLKZZZRDSA-N
Compound name
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-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

392.14847 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15575 192.6
[M+Na]+ 415.13769 197.6
[M-H]- 391.14119 198.8
[M+NH4]+ 410.18229 201.1
[M+K]+ 431.11163 192.3
[M+H-H2O]+ 375.14573 182.2
[M+HCOO]- 437.14667 212.7
[M+CH3COO]- 451.16232 222.4
[M+Na-2H]- 413.12314 191.8
[M]+ 392.14792 191.6
[M]- 392.14902 191.6
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.