CID 10909553

(s)-4-methylpentane-1,2-diol

Structural Information

Molecular Formula
C6H14O2
SMILES
CC(C)C[C@@H](CO)O
InChI
InChI=1S/C6H14O2/c1-5(2)3-6(8)4-7/h5-8H,3-4H2,1-2H3/t6-/m0/s1
InChIKey
AMOCOBXCNIBDMC-LURJTMIESA-N
Compound name
(2S)-4-methylpentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

118.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.106656 127.3
[M+Na]+ 141.088598 133.2
[M-H]- 117.092104 124.8
[M+NH4]+ 136.133203 148.5
[M+K]+ 157.062538 133.0
[M+H-H2O]+ 101.096640 123.3
[M+HCOO]- 163.097581 146.5
[M+CH3COO]- 177.113231 167.5
[M+Na-2H]- 139.074046 130.7
[M]+ 118.09883142 126.3
[M]- 118.09992858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.