CID 5184528

618441-48-8

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C(C)(C)C)COC4=CC=CC=C4
InChI
InChI=1S/C28H30N4O2S/c1-20-9-8-10-22(17-20)29-26(33)19-35-27-31-30-25(18-34-24-11-6-5-7-12-24)32(27)23-15-13-21(14-16-23)28(2,3)4/h5-17H,18-19H2,1-4H3,(H,29,33)
InChIKey
QZPRBFBBXGAZQM-UHFFFAOYSA-N
Compound name
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20895 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 219.9
[M+Na]+ 509.19817 234.2
[M+NH4]+ 504.24277 225.8
[M+K]+ 525.17211 225.8
[M-H]- 485.20167 226.5
[M+Na-2H]- 507.18362 230.0
[M]+ 486.20840 224.4
[M]- 486.20950 224.4
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.