CID 25212416

1-(4-chloro-2-(3-methyl-1h-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone

Structural Information

Molecular Formula
C12H8ClF3N2O
SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C12H8ClF3N2O/c1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6H,1H3
InChIKey
YNKKCYYJEALSKL-UHFFFAOYSA-N
Compound name
1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

288.0277 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03498 156.7
[M+Na]+ 311.01692 168.2
[M-H]- 287.02042 157.8
[M+NH4]+ 306.06152 172.6
[M+K]+ 326.99086 162.4
[M+H-H2O]+ 271.02496 147.0
[M+HCOO]- 333.02590 169.9
[M+CH3COO]- 347.04155 198.3
[M+Na-2H]- 309.00237 158.6
[M]+ 288.02715 156.3
[M]- 288.02825 156.3
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

patents stripe