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 204.5
[M+Na]+ 473.08096 214.1
[M-H]- 449.08446 212.6
[M+NH4]+ 468.12556 210.8
[M+K]+ 489.05490 205.6
[M+H-H2O]+ 433.08900 192.8
[M+HCOO]- 495.08994 213.9
[M+CH3COO]- 509.10559 212.9
[M+Na-2H]- 471.06641 202.8
[M]+ 450.09119 211.3
[M]- 450.09229 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.