CID 4349621

618880-29-8

Structural Information

Molecular Formula
C18H13Cl3N4OS
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=C(C(=C(C=C2)Cl)Cl)Cl)C3=CC=CC=N3
InChI
InChI=1S/C18H13Cl3N4OS/c1-2-9-25-17(13-5-3-4-8-22-13)23-24-18(25)27-10-14(26)11-6-7-12(19)16(21)15(11)20/h2-8H,1,9-10H2
InChIKey
PXBIANDWWWPBAM-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3,4-trichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.98758 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.99486 193.9
[M+Na]+ 460.97680 205.2
[M-H]- 436.98030 197.5
[M+NH4]+ 456.02140 202.2
[M+K]+ 476.95074 196.5
[M+H-H2O]+ 420.98484 184.3
[M+HCOO]- 482.98578 193.0
[M+CH3COO]- 497.00143 202.1
[M+Na-2H]- 458.96225 189.6
[M]+ 437.98703 200.7
[M]- 437.98813 200.7
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.