CID 1964449

618880-61-8

Structural Information

Molecular Formula
C25H22ClN3O3S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC
InChI
InChI=1S/C25H22ClN3O3S/c1-3-32-22-14-4-17(5-15-22)23(30)16-33-25-28-27-24(18-6-12-21(31-2)13-7-18)29(25)20-10-8-19(26)9-11-20/h4-15H,3,16H2,1-2H3
InChIKey
JLIFXXPTUDRPDK-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.10703 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11431 213.3
[M+Na]+ 502.09625 222.5
[M-H]- 478.09975 222.8
[M+NH4]+ 497.14085 219.9
[M+K]+ 518.07019 214.6
[M+H-H2O]+ 462.10429 202.0
[M+HCOO]- 524.10523 223.5
[M+CH3COO]- 538.12088 221.7
[M+Na-2H]- 500.08170 210.1
[M]+ 479.10648 222.1
[M]- 479.10758 222.1
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.