CID 1986514

618880-41-4

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C23H19ClN4O2S/c1-2-30-20-9-3-16(4-10-20)21(29)15-31-23-27-26-22(17-11-13-25-14-12-17)28(23)19-7-5-18(24)6-8-19/h3-14H,2,15H2,1H3
InChIKey
CCHMTUYTGZIPCY-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-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

450.09174 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.099016 204.5
[M+Na]+ 473.080958 214.1
[M-H]- 449.084464 212.6
[M+NH4]+ 468.125563 210.8
[M+K]+ 489.054898 205.6
[M+H-H2O]+ 433.089000 192.8
[M+HCOO]- 495.089941 213.9
[M+CH3COO]- 509.105591 212.9
[M+Na-2H]- 471.066406 202.8
[M]+ 450.09119142 211.3
[M]- 450.09228858 211.3
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.