CID 22608774

1,5-bis(2-chloroethylthio)-n-pentane

Structural Information

Molecular Formula
C9H18Cl2S2
SMILES
C(CCSCCCl)CCSCCCl
InChI
InChI=1S/C9H18Cl2S2/c10-4-8-12-6-2-1-3-7-13-9-5-11/h1-9H2
InChIKey
CUJOZMZOOCTTAZ-UHFFFAOYSA-N
Compound name
1,5-bis(2-chloroethylsulfanyl)pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

489
Patents

260.0227 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02998 150.8
[M+Na]+ 283.01192 157.2
[M-H]- 259.01542 150.2
[M+NH4]+ 278.05652 169.6
[M+K]+ 298.98586 150.8
[M+H-H2O]+ 243.01996 147.4
[M+HCOO]- 305.02090 152.9
[M+CH3COO]- 319.03655 193.4
[M+Na-2H]- 280.99737 149.3
[M]+ 260.02215 157.6
[M]- 260.02325 157.6
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

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