CID 212993

1,3-propanediol, 2-ethyl-2-isopentyl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

174.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.169266 144.9
[M+Na]+ 197.151208 149.9
[M-H]- 173.154714 142.0
[M+NH4]+ 192.195813 164.1
[M+K]+ 213.125148 148.6
[M+H-H2O]+ 157.159250 140.8
[M+HCOO]- 219.160191 162.3
[M+CH3COO]- 233.175841 179.1
[M+Na-2H]- 195.136656 148.2
[M]+ 174.16144142 145.7
[M]- 174.16253858 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

patents stripe