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 219.7
[M+Na]+ 509.19817 225.2
[M-H]- 485.20167 229.9
[M+NH4]+ 504.24277 225.1
[M+K]+ 525.17211 219.0
[M+H-H2O]+ 469.20621 207.6
[M+HCOO]- 531.20715 233.9
[M+CH3COO]- 545.22280 227.0
[M+Na-2H]- 507.18362 215.7
[M]+ 486.20840 225.7
[M]- 486.20950 225.7
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.