CID 3728640

539809-62-6

Structural Information

Molecular Formula
C29H32N4O2S
SMILES
CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)N(C4=CC=CC=C4)C(C)C
InChI
InChI=1S/C29H32N4O2S/c1-4-11-23-16-18-26(19-17-23)35-20-27-30-31-29(33(27)25-14-9-6-10-15-25)36-21-28(34)32(22(2)3)24-12-7-5-8-13-24/h5-10,12-19,22H,4,11,20-21H2,1-3H3
InChIKey
LPYXVCBHCUUXCP-UHFFFAOYSA-N
Compound name
N-phenyl-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.2246 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23188 220.4
[M+Na]+ 523.21382 234.2
[M+NH4]+ 518.25842 226.4
[M+K]+ 539.18776 225.6
[M-H]- 499.21732 227.6
[M+Na-2H]- 521.19927 230.6
[M]+ 500.22405 224.9
[M]- 500.22515 224.9
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.