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
1
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]+ 161.11722 136.6
[M+Na]+ 183.09916 142.6
[M-H]- 159.10266 135.1
[M+NH4]+ 178.14376 156.8
[M+K]+ 199.07310 142.2
[M+H-H2O]+ 143.10720 131.7
[M+HCOO]- 205.10814 158.2
[M+CH3COO]- 219.12379 176.4
[M+Na-2H]- 181.08461 140.8
[M]+ 160.10939 139.7
[M]- 160.11049 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.