CID 3266848

1-(4-bromobenzoyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4,5-dihydro-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C13H10BrF5N2O3
SMILES
CC1=NN(C(C1)(C(OC(F)(F)F)(F)F)O)C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H10BrF5N2O3/c1-7-6-11(23,12(15,16)24-13(17,18)19)21(20-7)10(22)8-2-4-9(14)5-3-8/h2-5,23H,6H2,1H3
InChIKey
NYLOQLXZAVKZQM-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

415.9795 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.98678 183.7
[M+Na]+ 438.96872 196.3
[M-H]- 414.97222 184.0
[M+NH4]+ 434.01332 198.5
[M+K]+ 454.94266 184.3
[M+H-H2O]+ 398.97676 180.0
[M+HCOO]- 460.97770 193.2
[M+CH3COO]- 474.99335 212.8
[M+Na-2H]- 436.95417 186.3
[M]+ 415.97895 197.2
[M]- 415.98005 197.2
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.