CID 35789

1,1,2,3,4-pentachlorobutane

Structural Information

Molecular Formula
C4H5Cl5
SMILES
C(C(C(C(Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C4H5Cl5/c5-1-2(6)3(7)4(8)9/h2-4H,1H2
InChIKey
AGCPZMJBXSCWQY-UHFFFAOYSA-N
Compound name
1,1,2,3,4-pentachlorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1244
Patents

227.88339 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.890666 140.6
[M+Na]+ 250.872608 147.3
[M-H]- 226.876114 136.0
[M+NH4]+ 245.917213 157.7
[M+K]+ 266.846548 143.0
[M+H-H2O]+ 210.880650 140.0
[M+HCOO]- 272.881591 136.2
[M+CH3COO]- 286.897241 192.0
[M+Na-2H]- 248.858056 139.9
[M]+ 227.88284142 138.6
[M]- 227.88393858 138.6
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

patents stripe