CID 5015675

882079-20-1

Structural Information

Molecular Formula
C30H22F6N2O4S3
SMILES
C1=CC(=CC=C1NC(=O)CSC2=CC=C(C=C2)SC3=CC=C(C=C3)SCC(=O)NC4=CC=C(C=C4)OC(F)(F)F)OC(F)(F)F
InChI
InChI=1S/C30H22F6N2O4S3/c31-29(32,33)41-21-5-1-19(2-6-21)37-27(39)17-43-23-9-13-25(14-10-23)45-26-15-11-24(12-16-26)44-18-28(40)38-20-3-7-22(8-4-20)42-30(34,35)36/h1-16H,17-18H2,(H,37,39)(H,38,40)
InChIKey
MKHQJKQXZMTTDC-UHFFFAOYSA-N
Compound name
2-[4-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.0646 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.07188 243.7
[M+Na]+ 707.05382 246.7
[M-H]- 683.05732 244.2
[M+NH4]+ 702.09842 241.8
[M+K]+ 723.02776 235.9
[M+H-H2O]+ 667.06186 227.7
[M+HCOO]- 729.06280 241.6
[M+CH3COO]- 743.07845 266.2
[M+Na-2H]- 705.03927 244.3
[M]+ 684.06405 241.2
[M]- 684.06515 241.2
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.