CID 3711529

2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-isopropyl-n-phenylacetamide

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)N(C3=CC=CC=C3)C(C)C)COC4=CC=CC=C4)C
InChI
InChI=1S/C28H30N4O2S/c1-20(2)31(23-11-7-5-8-12-23)27(33)19-35-28-30-29-26(18-34-24-13-9-6-10-14-24)32(28)25-16-15-21(3)17-22(25)4/h5-17,20H,18-19H2,1-4H3
InChIKey
AQAJRINSYSGMOV-UHFFFAOYSA-N
Compound name
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20895 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 217.0
[M+Na]+ 509.19817 231.4
[M+NH4]+ 504.24277 223.2
[M+K]+ 525.17211 223.2
[M-H]- 485.20167 224.3
[M+Na-2H]- 507.18362 227.2
[M]+ 486.20840 221.7
[M]- 486.20950 221.7
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.