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

7
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

patents stripe