CID 92273476

308101-34-0

Structural Information

Molecular Formula
C18H15BrN2O
SMILES
CC\1=NN(C(=O)/C1=C(\C)/C2=CC=C(C=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C18H15BrN2O/c1-12(14-8-10-15(19)11-9-14)17-13(2)20-21(18(17)22)16-6-4-3-5-7-16/h3-11H,1-2H3/b17-12+
InChIKey
MHXFQAMSGUUCNU-SFQUDFHCSA-N
Compound name
(4E)-4-[1-(4-bromophenyl)ethylidene]-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.03677 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.044046 175.7
[M+Na]+ 377.025988 187.4
[M-H]- 353.029494 185.8
[M+NH4]+ 372.070593 191.7
[M+K]+ 392.999928 174.4
[M+H-H2O]+ 337.034030 173.6
[M+HCOO]- 399.034971 194.2
[M+CH3COO]- 413.050621 188.8
[M+Na-2H]- 375.011436 177.3
[M]+ 354.03622142 193.6
[M]- 354.03731858 193.6
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.