CID 5184527

618441-47-7

Structural Information

Molecular Formula
C31H30N4O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC4=CC=CC=C43)COC5=CC=CC=C5
InChI
InChI=1S/C31H30N4O2S/c1-31(2,3)23-16-18-24(19-17-23)35-28(20-37-25-12-5-4-6-13-25)33-34-30(35)38-21-29(36)32-27-15-9-11-22-10-7-8-14-26(22)27/h4-19H,20-21H2,1-3H3,(H,32,36)
InChIKey
DAZKHCGWQNZTSZ-UHFFFAOYSA-N
Compound name
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2089 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.21618 227.7
[M+Na]+ 545.19812 244.1
[M+NH4]+ 540.24272 234.3
[M+K]+ 561.17206 234.3
[M-H]- 521.20162 235.6
[M+Na-2H]- 543.18357 239.2
[M]+ 522.20835 233.1
[M]- 522.20945 233.1
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.