CID 9588473

107044-94-0

Structural Information

Molecular Formula
C20H17N5O5
SMILES
CC\1=NNC(=O)/C1=C\C2=CC=C(C=C2)OCC(=O)N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N5O5/c1-13-18(20(27)24-22-13)10-14-5-7-17(8-6-14)30-12-19(26)23-21-11-15-3-2-4-16(9-15)25(28)29/h2-11H,12H2,1H3,(H,23,26)(H,24,27)/b18-10-,21-11+
InChIKey
FUGJTIIAVPXICF-DABDJHBXSA-N
Compound name
2-[4-[(Z)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenoxy]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.12296 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13024 192.7
[M+Na]+ 430.11218 196.4
[M-H]- 406.11568 200.1
[M+NH4]+ 425.15678 200.0
[M+K]+ 446.08612 187.3
[M+H-H2O]+ 390.12022 186.0
[M+HCOO]- 452.12116 216.1
[M+CH3COO]- 466.13681 219.1
[M+Na-2H]- 428.09763 196.6
[M]+ 407.12241 190.4
[M]- 407.12351 190.4
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.