CID 10313465

3-(heptyloxy)propane-1,2-diol

Structural Information

Molecular Formula
C10H22O3
SMILES
CCCCCCCOCC(CO)O
InChI
InChI=1S/C10H22O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10-12H,2-9H2,1H3
InChIKey
LUCBXPCLWJFUFS-UHFFFAOYSA-N
Compound name
3-heptoxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

603
Patents

190.15689 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.16417 148.1
[M+Na]+ 213.14611 152.5
[M-H]- 189.14961 144.7
[M+NH4]+ 208.19071 166.4
[M+K]+ 229.12005 151.2
[M+H-H2O]+ 173.15415 142.9
[M+HCOO]- 235.15509 167.2
[M+CH3COO]- 249.17074 180.7
[M+Na-2H]- 211.13156 150.6
[M]+ 190.15634 150.7
[M]- 190.15744 150.7
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.