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]+ 401.14305 196.6
[M+Na]+ 423.12499 206.2
[M-H]- 399.12849 205.0
[M+NH4]+ 418.16959 204.2
[M+K]+ 439.09893 197.8
[M+H-H2O]+ 383.13303 185.1
[M+HCOO]- 445.13397 210.6
[M+CH3COO]- 459.14962 205.7
[M+Na-2H]- 421.11044 195.1
[M]+ 400.13522 200.1
[M]- 400.13632 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.