CID 1989447

577960-27-1

Structural Information

Molecular Formula
C16H13Cl2N3S2
SMILES
C=CCN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=CC=CS3
InChI
InChI=1S/C16H13Cl2N3S2/c1-2-7-21-15(14-4-3-8-22-14)19-20-16(21)23-10-11-5-6-12(17)9-13(11)18/h2-6,8-9H,1,7,10H2
InChIKey
ZCNMJKKTWMWIQZ-UHFFFAOYSA-N
Compound name
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.9928 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.00008 183.8
[M+Na]+ 403.98202 198.0
[M-H]- 379.98552 191.2
[M+NH4]+ 399.02662 198.6
[M+K]+ 419.95596 189.1
[M+H-H2O]+ 363.99006 177.1
[M+HCOO]- 425.99100 188.5
[M+CH3COO]- 440.00665 195.0
[M+Na-2H]- 401.96747 178.9
[M]+ 380.99225 192.4
[M]- 380.99335 192.4
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.