CID 5184526

618441-46-6

Structural Information

Molecular Formula
C27H28N4O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C27H28N4O2S/c1-27(2,3)20-14-16-22(17-15-20)31-24(18-33-23-12-8-5-9-13-23)29-30-26(31)34-19-25(32)28-21-10-6-4-7-11-21/h4-17H,18-19H2,1-3H3,(H,28,32)
InChIKey
PNNRAIMNWILWQL-UHFFFAOYSA-N
Compound name
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1933 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.20058 214.8
[M+Na]+ 495.18252 228.9
[M+NH4]+ 490.22712 220.8
[M+K]+ 511.15646 220.5
[M-H]- 471.18602 221.3
[M+Na-2H]- 493.16797 225.4
[M]+ 472.19275 219.2
[M]- 472.19385 219.2
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.