CID 1964657

618412-42-3

Structural Information

Molecular Formula
C15H13Cl2N3S2
SMILES
CCN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=CC=CS3
InChI
InChI=1S/C15H13Cl2N3S2/c1-2-20-14(13-4-3-7-21-13)18-19-15(20)22-9-10-5-6-11(16)8-12(10)17/h3-8H,2,9H2,1H3
InChIKey
GWHJFIHGHPGPJN-UHFFFAOYSA-N
Compound name
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.9928 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.00008 179.3
[M+Na]+ 391.98202 193.6
[M-H]- 367.98552 186.8
[M+NH4]+ 387.02662 194.7
[M+K]+ 407.95596 185.5
[M+H-H2O]+ 351.99006 172.7
[M+HCOO]- 413.99100 184.2
[M+CH3COO]- 428.00665 190.9
[M+Na-2H]- 389.96747 174.9
[M]+ 368.99225 188.3
[M]- 368.99335 188.3
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.