CID 1544105

476483-77-9

Structural Information

Molecular Formula
C22H17ClN4OS
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C22H17ClN4OS/c1-15-2-4-16(5-3-15)20(28)14-29-22-26-25-21(17-10-12-24-13-11-17)27(22)19-8-6-18(23)7-9-19/h2-13H,14H2,1H3
InChIKey
RRRANIKEHZUKNE-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.08115 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08843 197.8
[M+Na]+ 443.07037 208.3
[M-H]- 419.07387 206.0
[M+NH4]+ 438.11497 205.5
[M+K]+ 459.04431 199.2
[M+H-H2O]+ 403.07841 186.4
[M+HCOO]- 465.07935 207.4
[M+CH3COO]- 479.09500 206.8
[M+Na-2H]- 441.05582 196.3
[M]+ 420.08060 203.0
[M]- 420.08170 203.0
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.