CID 3516396

523983-93-9

Structural Information

Molecular Formula
C30H30F3N5O5S2
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC(F)(F)F)C4=CC(=CC=C4)S(=O)(=O)N5CCOCC5
InChI
InChI=1S/C30H30F3N5O5S2/c1-20(2)21-6-8-23(9-7-21)34-27(39)19-44-29-36-35-28(38(29)24-10-12-25(13-11-24)43-30(31,32)33)22-4-3-5-26(18-22)45(40,41)37-14-16-42-17-15-37/h3-13,18,20H,14-17,19H2,1-2H3,(H,34,39)
InChIKey
UENHMSTYHNSINA-UHFFFAOYSA-N
Compound name
2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.16406 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.17134 245.0
[M+Na]+ 684.15328 249.1
[M-H]- 660.15678 251.3
[M+NH4]+ 679.19788 239.9
[M+K]+ 700.12722 242.7
[M+H-H2O]+ 644.16132 232.2
[M+HCOO]- 706.16226 243.8
[M+CH3COO]- 720.17791 263.1
[M+Na-2H]- 682.13873 242.9
[M]+ 661.16351 245.0
[M]- 661.16461 245.0
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.