CID 86081916

869896-76-4

Structural Information

Molecular Formula
C20H10F6N2S2
SMILES
C1=CC(=CC=C1C2=NC=C(S2)C3=CN=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H10F6N2S2/c21-19(22,23)13-5-1-11(2-6-13)17-27-9-15(29-17)16-10-28-18(30-16)12-3-7-14(8-4-12)20(24,25)26/h1-10H
InChIKey
YPPDUFZJMJWOLJ-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

456.01895 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.02623 195.2
[M+Na]+ 479.00817 209.1
[M-H]- 455.01167 200.0
[M+NH4]+ 474.05277 206.6
[M+K]+ 494.98211 199.8
[M+H-H2O]+ 439.01621 183.3
[M+HCOO]- 501.01715 202.1
[M+CH3COO]- 515.03280 204.5
[M+Na-2H]- 476.99362 191.6
[M]+ 456.01840 194.2
[M]- 456.01950 194.2
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

patents stripe