CID 3058317

75013-45-5

Structural Information

Molecular Formula
C15H11F4N3O2S
SMILES
CC1=NN(C(=C1)C(C(F)F)(F)F)C2=NC(=CS2)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C15H11F4N3O2S/c1-7-4-12(15(18,19)13(16)17)22(21-7)14-20-9(6-25-14)8-2-3-10(23)11(24)5-8/h2-6,13,23-24H,1H3
InChIKey
CLPJVKREOPCTFK-UHFFFAOYSA-N
Compound name
4-[2-[3-methyl-5-(1,1,2,2-tetrafluoroethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0508 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05808 176.1
[M+Na]+ 396.04002 188.4
[M-H]- 372.04352 177.2
[M+NH4]+ 391.08462 187.8
[M+K]+ 412.01396 181.8
[M+H-H2O]+ 356.04806 166.0
[M+HCOO]- 418.04900 186.6
[M+CH3COO]- 432.06465 209.4
[M+Na-2H]- 394.02547 172.3
[M]+ 373.05025 176.3
[M]- 373.05135 176.3
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.