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 201.5
[M+Na]+ 453.11224 209.9
[M-H]- 429.11574 209.2
[M+NH4]+ 448.15684 211.0
[M+K]+ 469.08618 203.7
[M+H-H2O]+ 413.12028 191.2
[M+HCOO]- 475.12122 213.2
[M+CH3COO]- 489.13687 229.6
[M+Na-2H]- 451.09769 198.7
[M]+ 430.12247 210.5
[M]- 430.12357 210.5
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.