CID 1861048

N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C23H16BrClF2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)F)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H16BrClF2N4OS/c1-13-2-8-17(9-3-13)31-22(14-4-6-15(25)7-5-14)29-30-23(31)33-12-20(32)28-21-18(24)10-16(26)11-19(21)27/h2-11H,12H2,1H3,(H,28,32)
InChIKey
SKRZHNBTTVSAHW-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.98846 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.99574 208.6
[M+Na]+ 570.97768 222.7
[M-H]- 546.98118 218.6
[M+NH4]+ 566.02228 217.4
[M+K]+ 586.95162 206.0
[M+H-H2O]+ 530.98572 204.0
[M+HCOO]- 592.98666 216.7
[M+CH3COO]- 607.00231 218.9
[M+Na-2H]- 568.96313 206.7
[M]+ 547.98791 231.1
[M]- 547.98901 231.1
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.