CID 9664242

307975-90-2

Structural Information

Molecular Formula
C19H14BrN5O3
SMILES
C1=CC=C(C=C1)/C=C(/C=N/NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)[N+](=O)[O-])\Br
InChI
InChI=1S/C19H14BrN5O3/c20-15(9-13-5-2-1-3-6-13)12-21-24-19(26)18-11-17(22-23-18)14-7-4-8-16(10-14)25(27)28/h1-12H,(H,22,23)(H,24,26)/b15-9-,21-12+
InChIKey
VYTRYNYGXIBJGV-IYKLUDEYSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.028 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03528 191.5
[M+Na]+ 462.01722 197.2
[M-H]- 438.02072 200.7
[M+NH4]+ 457.06182 201.3
[M+K]+ 477.99116 180.2
[M+H-H2O]+ 422.02526 190.6
[M+HCOO]- 484.02620 212.6
[M+CH3COO]- 498.04185 218.4
[M+Na-2H]- 460.00267 197.1
[M]+ 439.02745 206.3
[M]- 439.02855 206.3
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.