CID 61038

2-butyl-2-ethyl-1,3-propanediol

Structural Information

Molecular Formula
C9H20O2
SMILES
CCCCC(CC)(CO)CO
InChI
InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
InChIKey
DSKYSDCYIODJPC-UHFFFAOYSA-N
Compound name
2-butyl-2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

38974
Patents

160.14633 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe