CID 4586835

2-{[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-isopropyl-n-phenylacetamide

Structural Information

Molecular Formula
C31H36N4O2S
SMILES
CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)COC4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C31H36N4O2S/c1-22(2)34(25-12-8-7-9-13-25)29(36)21-38-30-33-32-28(35(30)26-14-10-11-23(3)19-26)20-37-27-17-15-24(16-18-27)31(4,5)6/h7-19,22H,20-21H2,1-6H3
InChIKey
XAAKGFQFESPVGB-UHFFFAOYSA-N
Compound name
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2559 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.26318 229.6
[M+Na]+ 551.24512 242.9
[M+NH4]+ 546.28972 235.0
[M+K]+ 567.21906 235.4
[M-H]- 527.24862 236.2
[M+Na-2H]- 549.23057 239.2
[M]+ 528.25535 234.0
[M]- 528.25645 234.0
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.