CID 3688762

585553-89-5

Structural Information

Molecular Formula
C27H26ClN3O2S
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
InChI
InChI=1S/C27H26ClN3O2S/c1-27(2,3)20-9-5-19(6-10-20)25-29-30-26(31(25)22-13-15-23(33-4)16-14-22)34-17-24(32)18-7-11-21(28)12-8-18/h5-16H,17H2,1-4H3
InChIKey
ARSWPOPNHVHVQJ-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.14343 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.15071 220.6
[M+Na]+ 514.13265 229.5
[M-H]- 490.13615 230.1
[M+NH4]+ 509.17725 227.0
[M+K]+ 530.10659 221.2
[M+H-H2O]+ 474.14069 209.6
[M+HCOO]- 536.14163 228.4
[M+CH3COO]- 550.15728 228.4
[M+Na-2H]- 512.11810 217.2
[M]+ 491.14288 228.2
[M]- 491.14398 228.2
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.