CID 1981144

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dichlorophenyl)ethanone

Structural Information

Molecular Formula
C27H25Cl2N3O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H25Cl2N3O2S/c1-27(2,3)19-8-5-17(6-9-19)25-30-31-26(32(25)20-10-12-21(34-4)13-11-20)35-16-24(33)18-7-14-22(28)23(29)15-18/h5-15H,16H2,1-4H3
InChIKey
SYBFMVGJPXUGOP-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.10443 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.11171 225.2
[M+Na]+ 548.09365 235.0
[M-H]- 524.09715 234.4
[M+NH4]+ 543.13825 231.1
[M+K]+ 564.06759 226.4
[M+H-H2O]+ 508.10169 214.5
[M+HCOO]- 570.10263 228.0
[M+CH3COO]- 584.11828 232.6
[M+Na-2H]- 546.07910 220.6
[M]+ 525.10388 234.5
[M]- 525.10498 234.5
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.