CID 1150591

338426-00-9

Structural Information

Molecular Formula
C23H20N4OS
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=NC=C4
InChI
InChI=1S/C23H20N4OS/c1-16-3-7-18(8-4-16)21(28)15-29-23-26-25-22(19-11-13-24-14-12-19)27(23)20-9-5-17(2)6-10-20/h3-14H,15H2,1-2H3
InChIKey
HWWWOXBNLAGIDD-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13577 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.143046 196.6
[M+Na]+ 423.124988 206.2
[M-H]- 399.128494 205.0
[M+NH4]+ 418.169593 204.2
[M+K]+ 439.098928 197.8
[M+H-H2O]+ 383.133030 185.1
[M+HCOO]- 445.133971 210.6
[M+CH3COO]- 459.149621 205.7
[M+Na-2H]- 421.110436 195.1
[M]+ 400.13522142 200.1
[M]- 400.13631858 200.1
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.