CID 117489

2-ethyl-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CCCC(CC)(CO)CO
InChI
InChI=1S/C8H18O2/c1-3-5-8(4-2,6-9)7-10/h9-10H,3-7H2,1-2H3
InChIKey
QPIAAQDLOJNQMP-UHFFFAOYSA-N
Compound name
2-ethyl-2-propylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

874
Patents

146.13068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 135.7
[M+Na]+ 169.11990 141.7
[M-H]- 145.12340 133.0
[M+NH4]+ 164.16450 156.1
[M+K]+ 185.09384 140.4
[M+H-H2O]+ 129.12794 131.9
[M+HCOO]- 191.12888 154.7
[M+CH3COO]- 205.14453 172.2
[M+Na-2H]- 167.10535 141.3
[M]+ 146.13013 136.3
[M]- 146.13123 136.3
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