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

369
Patents

120.07058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.07786 124.3
[M+Na]+ 143.05980 132.1
[M-H]- 119.06330 124.6
[M+NH4]+ 138.10440 147.9
[M+K]+ 159.03374 130.2
[M+H-H2O]+ 103.06784 121.2
[M+HCOO]- 165.06878 142.6
[M+CH3COO]- 179.08443 172.2
[M+Na-2H]- 141.04525 129.9
[M]+ 120.07003 126.7
[M]- 120.07113 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