CID 9588481

Brn 5643938

Structural Information

Molecular Formula
C21H19ClN4O3
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C(\C)/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN4O3/c1-13(16-5-7-17(22)8-6-16)23-25-20(27)12-29-18-9-3-15(4-10-18)11-19-14(2)24-26-21(19)28/h3-11H,12H2,1-2H3,(H,25,27)(H,26,28)/b19-11-,23-13+
InChIKey
QBGYLVXSUJAYMR-FASIFTCYSA-N
Compound name
N-[(E)-1-(4-chlorophenyl)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

410.11456 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12184 197.9
[M+Na]+ 433.10378 204.4
[M-H]- 409.10728 205.2
[M+NH4]+ 428.14838 207.4
[M+K]+ 449.07772 197.5
[M+H-H2O]+ 393.11182 187.8
[M+HCOO]- 455.11276 214.7
[M+CH3COO]- 469.12841 225.7
[M+Na-2H]- 431.08923 196.7
[M]+ 410.11401 199.7
[M]- 410.11511 199.7
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.