CID 117514

1,3-propanediol, 2-methyl-2-pentyl-

Structural Information

Molecular Formula
C9H20O2
SMILES
CCCCCC(C)(CO)CO
InChI
InChI=1S/C9H20O2/c1-3-4-5-6-9(2,7-10)8-11/h10-11H,3-8H2,1-2H3
InChIKey
PHWNWYMCWKIFAK-UHFFFAOYSA-N
Compound name
2-methyl-2-pentylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

160.14633 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.153606 140.3
[M+Na]+ 183.135548 145.9
[M-H]- 159.139054 137.5
[M+NH4]+ 178.180153 160.1
[M+K]+ 199.109488 144.3
[M+H-H2O]+ 143.143590 136.3
[M+HCOO]- 205.144531 159.0
[M+CH3COO]- 219.160181 175.2
[M+Na-2H]- 181.120996 145.4
[M]+ 160.14578142 141.3
[M]- 160.14687858 141.3
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

patents stripe