CID 1543066

476484-41-0

Structural Information

Molecular Formula
C21H23ClN4O2S
SMILES
CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H23ClN4O2S/c1-4-25(5-2)19(27)14-29-21-24-23-20(15-6-12-18(28-3)13-7-15)26(21)17-10-8-16(22)9-11-17/h6-13H,4-5,14H2,1-3H3
InChIKey
BYRTXIKIAYSMBJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12302 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13030 201.6
[M+Na]+ 453.11224 215.7
[M+NH4]+ 448.15684 208.1
[M+K]+ 469.08618 207.5
[M-H]- 429.11574 206.4
[M+Na-2H]- 451.09769 209.5
[M]+ 430.12247 205.7
[M]- 430.12357 205.7
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.