CID 3597989

2-({4-butyl-5-[(4-chlorophenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(4-butylphenyl)acetamide

Structural Information

Molecular Formula
C25H31ClN4O2S
SMILES
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CCCC)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H31ClN4O2S/c1-3-5-7-19-8-12-21(13-9-19)27-24(31)18-33-25-29-28-23(30(25)16-6-4-2)17-32-22-14-10-20(26)11-15-22/h8-15H,3-7,16-18H2,1-2H3,(H,27,31)
InChIKey
ANTJXSWZXNVSND-UHFFFAOYSA-N
Compound name
2-[[4-butyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.18564 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.19292 217.6
[M+Na]+ 509.17486 224.0
[M-H]- 485.17836 223.0
[M+NH4]+ 504.21946 224.1
[M+K]+ 525.14880 215.6
[M+H-H2O]+ 469.18290 206.6
[M+HCOO]- 531.18384 227.5
[M+CH3COO]- 545.19949 237.8
[M+Na-2H]- 507.16031 213.6
[M]+ 486.18509 226.6
[M]- 486.18619 226.6
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.