CID 3864037

618432-40-9

Structural Information

Molecular Formula
C23H14BrF6N5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=NC=C4)Br
InChI
InChI=1S/C23H14BrF6N5OS/c24-16-1-3-18(4-2-16)35-20(13-5-7-31-8-6-13)33-34-21(35)37-12-19(36)32-17-10-14(22(25,26)27)9-15(11-17)23(28,29)30/h1-11H,12H2,(H,32,36)
InChIKey
VSHCCZXOOYFZLJ-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.0007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.00798 222.7
[M+Na]+ 623.98992 235.0
[M-H]- 599.99342 226.6
[M+NH4]+ 619.03452 226.8
[M+K]+ 639.96386 218.5
[M+H-H2O]+ 583.99796 214.7
[M+HCOO]- 645.99890 227.1
[M+CH3COO]- 660.01455 247.2
[M+Na-2H]- 621.97537 222.1
[M]+ 601.00015 237.3
[M]- 601.00125 237.3
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.