CID 4105052

618091-69-3

Structural Information

Molecular Formula
C16H10BrF2N3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=C(C=C(C=C3)F)F)N)Br
InChI
InChI=1S/C16H10BrF2N3O/c17-10-3-1-9(2-4-10)15(23)12-8-21-22(16(12)20)14-6-5-11(18)7-13(14)19/h1-8H,20H2
InChIKey
DXEGXPNXFNZEGA-UHFFFAOYSA-N
Compound name
[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.99753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.00481 178.5
[M+Na]+ 399.98675 191.5
[M-H]- 375.99025 186.3
[M+NH4]+ 395.03135 193.1
[M+K]+ 415.96069 177.6
[M+H-H2O]+ 359.99479 174.1
[M+HCOO]- 421.99573 197.0
[M+CH3COO]- 436.01138 191.0
[M+Na-2H]- 397.97220 179.5
[M]+ 376.99698 194.6
[M]- 376.99808 194.6
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.