CID 218796

41287-51-8

Structural Information

Molecular Formula
C12H18Cl2N2OS
SMILES
C1=C(C=NC(=C1Cl)OCCCCCNCCS)Cl
InChI
InChI=1S/C12H18Cl2N2OS/c13-10-8-11(14)12(16-9-10)17-6-3-1-2-4-15-5-7-18/h8-9,15,18H,1-7H2
InChIKey
XDURHRDVSODTBE-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dichloropyridin-2-yl)oxypentylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0517 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05898 164.5
[M+Na]+ 331.04092 172.4
[M-H]- 307.04442 165.9
[M+NH4]+ 326.08552 180.1
[M+K]+ 347.01486 166.0
[M+H-H2O]+ 291.04896 158.7
[M+HCOO]- 353.04990 173.0
[M+CH3COO]- 367.06555 203.9
[M+Na-2H]- 329.02637 165.8
[M]+ 308.05115 172.0
[M]- 308.05225 172.0
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.