CID 76700

Pentaerythrityl tetrachloride

Structural Information

Molecular Formula
C5H8Cl4
SMILES
C(C(CCl)(CCl)CCl)Cl
InChI
InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2
InChIKey
KPZGRMZPZLOPBS-UHFFFAOYSA-N
Compound name
1,3-dichloro-2,2-bis(chloromethyl)propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

209
References

35877
Patents

207.938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.94528 140.6
[M+Na]+ 230.92722 148.9
[M-H]- 206.93072 137.8
[M+NH4]+ 225.97182 159.9
[M+K]+ 246.90116 143.7
[M+H-H2O]+ 190.93526 139.3
[M+HCOO]- 252.93620 142.3
[M+CH3COO]- 266.95185 185.9
[M+Na-2H]- 228.91267 144.6
[M]+ 207.93745 141.8
[M]- 207.93855 141.8
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