CID 25210912

1033805-26-3

Structural Information

Molecular Formula
C12H10ClF3N2O
SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)O
InChI
InChI=1S/C12H10ClF3N2O/c1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6,11,19H,1H3/t11-/m1/s1
InChIKey
YBMVIGVXVXAKDM-LLVKDONJSA-N
Compound name
(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

290.04337 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05065 157.9
[M+Na]+ 313.03259 168.6
[M-H]- 289.03609 157.6
[M+NH4]+ 308.07719 173.1
[M+K]+ 329.00653 162.6
[M+H-H2O]+ 273.04063 148.5
[M+HCOO]- 335.04157 169.4
[M+CH3COO]- 349.05722 196.6
[M+Na-2H]- 311.01804 159.3
[M]+ 290.04282 156.4
[M]- 290.04392 156.4
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