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

8
Patents

136.06549 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.072766 128.1
[M+Na]+ 159.054708 135.2
[M-H]- 135.058214 127.0
[M+NH4]+ 154.099313 150.2
[M+K]+ 175.028648 133.2
[M+H-H2O]+ 119.062750 125.1
[M+HCOO]- 181.063691 144.2
[M+CH3COO]- 195.079341 172.1
[M+Na-2H]- 157.040156 131.8
[M]+ 136.06494142 129.4
[M]- 136.06603858 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