CID 18920900

1-chloro-4-methyl-pentan-3-ol

Structural Information

Molecular Formula
C6H13ClO
SMILES
CC(C)C(CCCl)O
InChI
InChI=1S/C6H13ClO/c1-5(2)6(8)3-4-7/h5-6,8H,3-4H2,1-2H3
InChIKey
LHHHCCUAOCYBKV-UHFFFAOYSA-N
Compound name
1-chloro-4-methylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

136.06549 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.07277 128.1
[M+Na]+ 159.05471 135.2
[M-H]- 135.05821 127.0
[M+NH4]+ 154.09931 150.2
[M+K]+ 175.02865 133.2
[M+H-H2O]+ 119.06275 125.1
[M+HCOO]- 181.06369 144.2
[M+CH3COO]- 195.07934 172.1
[M+Na-2H]- 157.04016 131.8
[M]+ 136.06494 129.4
[M]- 136.06604 129.4
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