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]+ 355.04405 175.7
[M+Na]+ 377.02599 187.4
[M-H]- 353.02949 185.8
[M+NH4]+ 372.07059 191.7
[M+K]+ 392.99993 174.4
[M+H-H2O]+ 337.03403 173.6
[M+HCOO]- 399.03497 194.2
[M+CH3COO]- 413.05062 188.8
[M+Na-2H]- 375.01144 177.3
[M]+ 354.03622 193.6
[M]- 354.03732 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.