CID 109382

1,2-heptanediol formate

Structural Information

Molecular Formula
C8H16O3
SMILES
CCCCCC(COC=O)O
InChI
InChI=1S/C8H16O3/c1-2-3-4-5-8(10)6-11-7-9/h7-8,10H,2-6H2,1H3
InChIKey
CGPQXTSYZUTIPW-UHFFFAOYSA-N
Compound name
2-hydroxyheptyl formate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

160.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 136.6
[M+Na]+ 183.099158 142.6
[M-H]- 159.102664 135.1
[M+NH4]+ 178.143763 156.8
[M+K]+ 199.073098 142.2
[M+H-H2O]+ 143.107200 131.7
[M+HCOO]- 205.108141 158.2
[M+CH3COO]- 219.123791 176.4
[M+Na-2H]- 181.084606 140.8
[M]+ 160.10939142 139.7
[M]- 160.11048858 139.7
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.