CID 1994657

579440-57-6

Structural Information

Molecular Formula
C28H29N3O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC(=CC=C4)OC
InChI
InChI=1S/C28H29N3O3S/c1-28(2,3)21-11-9-19(10-12-21)26-29-30-27(31(26)22-13-15-23(33-4)16-14-22)35-18-25(32)20-7-6-8-24(17-20)34-5/h6-17H,18H2,1-5H3
InChIKey
WVNBSNBABNZZST-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.19296 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.20024 220.3
[M+Na]+ 510.18218 235.7
[M+NH4]+ 505.22678 226.1
[M+K]+ 526.15612 227.5
[M-H]- 486.18568 226.3
[M+Na-2H]- 508.16763 229.9
[M]+ 487.19241 224.9
[M]- 487.19351 224.9
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.