CID 523764

1-chloro-4-methylpentane

Structural Information

Molecular Formula
C6H13Cl
SMILES
CC(C)CCCCl
InChI
InChI=1S/C6H13Cl/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
InChIKey
QUKRJOOWAUJXJN-UHFFFAOYSA-N
Compound name
1-chloro-4-methylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
Patents

120.07058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.077856 124.3
[M+Na]+ 143.059798 132.1
[M-H]- 119.063304 124.6
[M+NH4]+ 138.104403 147.9
[M+K]+ 159.033738 130.2
[M+H-H2O]+ 103.067840 121.2
[M+HCOO]- 165.068781 142.6
[M+CH3COO]- 179.084431 172.2
[M+Na-2H]- 141.045246 129.9
[M]+ 120.07003142 126.7
[M]- 120.07112858 126.7
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

patents stripe