CID 16073609

Chembl213701

Structural Information

Molecular Formula
C19H16BrF3N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)C)Br)C(F)(F)F
InChI
InChI=1S/C19H16BrF3N4OS/c1-11-3-6-13(7-4-11)27-17(19(21,22)23)25-26-18(27)29-10-16(28)24-15-8-5-12(2)9-14(15)20/h3-9H,10H2,1-2H3,(H,24,28)
InChIKey
SPUDZGMHVRDENZ-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.01804 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.02532 196.6
[M+Na]+ 507.00726 209.5
[M-H]- 483.01076 202.4
[M+NH4]+ 502.05186 207.2
[M+K]+ 522.98120 194.4
[M+H-H2O]+ 467.01530 191.8
[M+HCOO]- 529.01624 206.7
[M+CH3COO]- 543.03189 230.9
[M+Na-2H]- 504.99271 196.2
[M]+ 484.01749 215.7
[M]- 484.01859 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.