CID 1286564

Oprea1_283384

Structural Information

Molecular Formula
C16H14BrN3O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=C(O3)Br
InChI
InChI=1S/C16H14BrN3O2/c1-11-15(18-10-13-8-9-14(17)22-13)16(21)20(19(11)2)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKey
WZMPZOMKYIGHBD-UHFFFAOYSA-N
Compound name
4-[(5-bromofuran-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.02695 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03423 173.4
[M+Na]+ 382.01617 188.3
[M-H]- 358.01967 186.8
[M+NH4]+ 377.06077 190.6
[M+K]+ 397.99011 177.4
[M+H-H2O]+ 342.02421 171.4
[M+HCOO]- 404.02515 198.5
[M+CH3COO]- 418.04080 188.9
[M+Na-2H]- 380.00162 177.0
[M]+ 359.02640 197.9
[M]- 359.02750 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.