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 229.9
[M+Na]+ 545.19812 236.7
[M-H]- 521.20162 239.7
[M+NH4]+ 540.24272 234.1
[M+K]+ 561.17206 228.4
[M+H-H2O]+ 505.20616 217.8
[M+HCOO]- 567.20710 242.9
[M+CH3COO]- 581.22275 236.4
[M+Na-2H]- 543.18357 230.9
[M]+ 522.20835 235.3
[M]- 522.20945 235.3
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.