CID 1516762

539808-65-6

Structural Information

Molecular Formula
C27H28N4O3S
SMILES
CC(C)N(C1=CC=CC=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4
InChI
InChI=1S/C27H28N4O3S/c1-20(2)30(21-10-6-4-7-11-21)26(32)19-35-27-29-28-25(18-34-24-12-8-5-9-13-24)31(27)22-14-16-23(33-3)17-15-22/h4-17,20H,18-19H2,1-3H3
InChIKey
SUCYVIBLSXRJRY-UHFFFAOYSA-N
Compound name
2-[[4-(4-methoxyphenyl)-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

488.1882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.19548 214.8
[M+Na]+ 511.17742 228.6
[M+NH4]+ 506.22202 220.6
[M+K]+ 527.15136 221.0
[M-H]- 487.18092 221.6
[M+Na-2H]- 509.16287 225.2
[M]+ 488.18765 219.2
[M]- 488.18875 219.2
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.