CID 485898

1,1-difluoro-1-(2-thienyl)-3-(1,2,4-triazolyl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol

Structural Information

Molecular Formula
C16H12F5N3OS
SMILES
C1=CSC(=C1)C(C(CN2C=NC=N2)(C3=CC=C(C=C3)C(F)(F)F)O)(F)F
InChI
InChI=1S/C16H12F5N3OS/c17-15(18,13-2-1-7-26-13)14(25,8-24-10-22-9-23-24)11-3-5-12(6-4-11)16(19,20)21/h1-7,9-10,25H,8H2
InChIKey
WOLWRGLBIUXHOM-UHFFFAOYSA-N
Compound name
1,1-difluoro-1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.06213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06941 181.1
[M+Na]+ 412.05135 191.4
[M-H]- 388.05485 181.1
[M+NH4]+ 407.09595 192.0
[M+K]+ 428.02529 185.2
[M+H-H2O]+ 372.05939 169.5
[M+HCOO]- 434.06033 189.4
[M+CH3COO]- 448.07598 210.2
[M+Na-2H]- 410.03680 182.3
[M]+ 389.06158 178.5
[M]- 389.06268 178.5
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.