CID 44601470

Ml138

Structural Information

Molecular Formula
C19H14Cl2N4OS
SMILES
C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2
InChIKey
QDXGAJIGONMOCL-UHFFFAOYSA-N
Compound name
2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

416.02655 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03383 193.6
[M+Na]+ 439.01577 206.8
[M-H]- 415.01927 202.9
[M+NH4]+ 434.06037 203.1
[M+K]+ 454.98971 199.5
[M+H-H2O]+ 399.02381 183.5
[M+HCOO]- 461.02475 201.2
[M+CH3COO]- 475.04040 204.0
[M+Na-2H]- 437.00122 191.1
[M]+ 416.02600 202.8
[M]- 416.02710 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.