CID 362772

Nsc627053

Structural Information

Molecular Formula
C22H10F6N4O2S3
SMILES
C1=CC=C(C=C1)C2=NC(=C(O2)SC3=NN=C(S3)SC4=C(N=C(O4)C5=CC=CC=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H10F6N4O2S3/c23-21(24,25)13-17(33-15(29-13)11-7-3-1-4-8-11)35-19-31-32-20(37-19)36-18-14(22(26,27)28)30-16(34-18)12-9-5-2-6-10-12/h1-10H
InChIKey
PATOGSAKGSWIFZ-UHFFFAOYSA-N
Compound name
2-phenyl-5-[[5-[[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-4-(trifluoromethyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.987 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.99428 213.7
[M+Na]+ 594.97622 229.8
[M-H]- 570.97972 221.5
[M+NH4]+ 590.02082 218.3
[M+K]+ 610.95016 222.8
[M+H-H2O]+ 554.98426 205.7
[M+HCOO]- 616.98520 215.8
[M+CH3COO]- 631.00085 222.0
[M+Na-2H]- 592.96167 208.7
[M]+ 571.98645 217.2
[M]- 571.98755 217.2
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.