CID 370458

Nsc643589

Structural Information

Molecular Formula
C22H18FN7O7
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC(=O)NC(=O)CC(=O)NC3=CC=CC=C3F
InChI
InChI=1S/C22H18FN7O7/c1-12-21(27-26-13-6-8-14(9-7-13)30(36)37)22(35)29(28-12)20(34)11-19(33)25-18(32)10-17(31)24-16-5-3-2-4-15(16)23/h2-9,21H,10-11H2,1H3,(H,24,31)(H,25,32,33)
InChIKey
BLNUOIYFXDGPAX-UHFFFAOYSA-N
Compound name
N-(2-fluorophenyl)-N'-[3-[3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]propanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.12518 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.13246 211.0
[M+Na]+ 534.11440 212.5
[M-H]- 510.11790 219.9
[M+NH4]+ 529.15900 214.2
[M+K]+ 550.08834 207.0
[M+H-H2O]+ 494.12244 202.6
[M+HCOO]- 556.12338 235.0
[M+CH3COO]- 570.13903 247.6
[M+Na-2H]- 532.09985 213.2
[M]+ 511.12463 210.1
[M]- 511.12573 210.1
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.