CID 3349181

618092-10-7

Structural Information

Molecular Formula
C16H10BrClFN3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC(=C(C=C3)F)Cl)N)Br
InChI
InChI=1S/C16H10BrClFN3O/c17-10-3-1-9(2-4-10)15(23)12-8-21-22(16(12)20)11-5-6-14(19)13(18)7-11/h1-8H,20H2
InChIKey
YBJBVHSJGWBYRF-UHFFFAOYSA-N
Compound name
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.968 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.97528 179.8
[M+Na]+ 415.95722 193.7
[M-H]- 391.96072 188.7
[M+NH4]+ 411.00182 194.8
[M+K]+ 431.93116 178.7
[M+H-H2O]+ 375.96526 176.7
[M+HCOO]- 437.96620 194.9
[M+CH3COO]- 451.98185 192.6
[M+Na-2H]- 413.94267 181.2
[M]+ 392.96745 199.0
[M]- 392.96855 199.0
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.