CID 69358

1,3-dichloro-3-methylbutane

Structural Information

Molecular Formula
C5H10Cl2
SMILES
CC(C)(CCCl)Cl
InChI
InChI=1S/C5H10Cl2/c1-5(2,7)3-4-6/h3-4H2,1-2H3
InChIKey
QGCOTJZDMVMLRQ-UHFFFAOYSA-N
Compound name
1,3-dichloro-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

140.01596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.02324 125.7
[M+Na]+ 163.00518 134.8
[M-H]- 139.00868 125.7
[M+NH4]+ 158.04978 148.8
[M+K]+ 178.97912 131.4
[M+H-H2O]+ 123.01322 123.8
[M+HCOO]- 185.01416 138.6
[M+CH3COO]- 199.02981 173.6
[M+Na-2H]- 160.99063 132.7
[M]+ 140.01541 128.5
[M]- 140.01651 128.5
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