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]+ 451.09902 205.0
[M+Na]+ 473.08096 222.6
[M+NH4]+ 468.12556 211.8
[M+K]+ 489.05490 212.8
[M-H]- 449.08446 211.4
[M+Na-2H]- 471.06641 215.9
[M]+ 450.09119 210.2
[M]- 450.09229 210.2
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.