CID 3689435

618880-01-6

Structural Information

Molecular Formula
C16H13Cl2N3OS
SMILES
C=CCN1C(=NN=C1SCC2=CC(=C(C=C2)Cl)Cl)C3=CC=CO3
InChI
InChI=1S/C16H13Cl2N3OS/c1-2-7-21-15(14-4-3-8-22-14)19-20-16(21)23-10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2
InChIKey
SILVAPRIMHJLJO-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.01562 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02290 182.9
[M+Na]+ 388.00484 196.4
[M-H]- 364.00834 190.5
[M+NH4]+ 383.04944 196.3
[M+K]+ 403.97878 189.5
[M+H-H2O]+ 348.01288 174.9
[M+HCOO]- 410.01382 191.7
[M+CH3COO]- 424.02947 194.5
[M+Na-2H]- 385.99029 180.1
[M]+ 365.01507 192.4
[M]- 365.01617 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.