CID 213095

1,3-propanediol, 2-ethyl-2-(1-ethylpropyl)-

Structural Information

Molecular Formula
C10H22O2
SMILES
CCC(CC)C(CC)(CO)CO
InChI
InChI=1S/C10H22O2/c1-4-9(5-2)10(6-3,7-11)8-12/h9,11-12H,4-8H2,1-3H3
InChIKey
QANQJIAMKLIZMJ-UHFFFAOYSA-N
Compound name
2-ethyl-2-pentan-3-ylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.16199 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.16927 144.9
[M+Na]+ 197.15121 149.9
[M-H]- 173.15471 142.0
[M+NH4]+ 192.19581 164.1
[M+K]+ 213.12515 148.6
[M+H-H2O]+ 157.15925 140.8
[M+HCOO]- 219.16019 162.3
[M+CH3COO]- 233.17584 179.1
[M+Na-2H]- 195.13666 148.2
[M]+ 174.16144 145.7
[M]- 174.16254 145.7
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.