CID 1994511

587007-38-3

Structural Information

Molecular Formula
C18H15Cl2N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)Cl)C3=CC=CC=N3
InChI
InChI=1S/C18H15Cl2N5OS/c1-2-9-25-17(14-5-3-4-8-21-14)23-24-18(25)27-11-16(26)22-15-10-12(19)6-7-13(15)20/h2-8,10H,1,9,11H2,(H,22,26)
InChIKey
LINQVRZIGLYFQF-UHFFFAOYSA-N
Compound name
N-(2,5-dichlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.03745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04473 195.9
[M+Na]+ 442.02667 211.2
[M+NH4]+ 437.07127 202.2
[M+K]+ 458.00061 202.0
[M-H]- 418.03017 199.7
[M+Na-2H]- 440.01212 203.7
[M]+ 419.03690 200.1
[M]- 419.03800 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.