CID 5467443

Nsc652211

Structural Information

Molecular Formula
C20H16N4O5
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C20H16N4O5/c1-12-18(11-14-4-3-5-17(10-14)24(28)29)20(27)23(22-12)19(26)15-6-8-16(9-7-15)21-13(2)25/h3-11H,1-2H3,(H,21,25)/b18-11-
InChIKey
SREFKISWWUSPIG-WQRHYEAKSA-N
Compound name
N-[4-[(4Z)-3-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrazole-1-carbonyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11206 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11934 190.5
[M+Na]+ 415.10128 196.0
[M-H]- 391.10478 198.5
[M+NH4]+ 410.14588 199.1
[M+K]+ 431.07522 187.3
[M+H-H2O]+ 375.10932 184.9
[M+HCOO]- 437.11026 212.0
[M+CH3COO]- 451.12591 216.0
[M+Na-2H]- 413.08673 191.8
[M]+ 392.11151 188.9
[M]- 392.11261 188.9
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.