CID 1420344

477330-74-8

Structural Information

Molecular Formula
C22H15BrF3N5OS
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H15BrF3N5OS/c23-15-7-9-16(10-8-15)31-20(14-4-3-11-27-12-14)29-30-21(31)33-13-19(32)28-18-6-2-1-5-17(18)22(24,25)26/h1-12H,13H2,(H,28,32)
InChIKey
BVCQLVGFRKQMCZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.0133 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.02058 205.8
[M+Na]+ 556.00252 217.6
[M-H]- 532.00602 213.0
[M+NH4]+ 551.04712 212.4
[M+K]+ 571.97646 202.0
[M+H-H2O]+ 516.01056 200.1
[M+HCOO]- 578.01150 215.1
[M+CH3COO]- 592.02715 214.8
[M+Na-2H]- 553.98797 207.2
[M]+ 533.01275 223.6
[M]- 533.01385 223.6
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.