CID 10986200

4-methylpentane-1,4-diol

Structural Information

Molecular Formula
C6H14O2
SMILES
CC(C)(CCCO)O
InChI
InChI=1S/C6H14O2/c1-6(2,8)4-3-5-7/h7-8H,3-5H2,1-2H3
InChIKey
HAIVWDGLCRYQMC-UHFFFAOYSA-N
Compound name
4-methylpentane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

984
Patents

118.09938 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.10666 126.4
[M+Na]+ 141.08860 133.3
[M-H]- 117.09210 124.2
[M+NH4]+ 136.13320 147.9
[M+K]+ 157.06254 132.5
[M+H-H2O]+ 101.09664 123.0
[M+HCOO]- 163.09758 146.2
[M+CH3COO]- 177.11323 166.1
[M+Na-2H]- 139.07405 133.1
[M]+ 118.09883 126.3
[M]- 118.09993 126.3
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