CID 1857065

476485-74-2

Structural Information

Molecular Formula
C30H25ClN4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H25ClN4O2S/c1-21-7-15-26(16-8-21)35-29(23-9-11-24(31)12-10-23)33-34-30(35)38-20-28(36)32-25-13-17-27(18-14-25)37-19-22-5-3-2-4-6-22/h2-18H,19-20H2,1H3,(H,32,36)
InChIKey
JIKCVYDRVLHWKB-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1387 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.14598 230.4
[M+Na]+ 563.12792 248.6
[M+NH4]+ 558.17252 237.4
[M+K]+ 579.10186 237.2
[M-H]- 539.13142 240.3
[M+Na-2H]- 561.11337 243.3
[M]+ 540.13815 236.8
[M]- 540.13925 236.8
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.