CID 61099

2-methylpentane-1,3-diol

Structural Information

Molecular Formula
C6H14O2
SMILES
CCC(C(C)CO)O
InChI
InChI=1S/C6H14O2/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
InChIKey
SPXWGAHNKXLXAP-UHFFFAOYSA-N
Compound name
2-methylpentane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

3396
Patents

118.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.10666 125.7
[M+Na]+ 141.08860 134.5
[M+NH4]+ 136.13320 133.0
[M+K]+ 157.06254 130.8
[M-H]- 117.09210 123.8
[M+Na-2H]- 139.07405 127.9
[M]+ 118.09883 126.1
[M]- 118.09993 126.1
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