CID 22757845

Octan-3-yl formate

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCCCC(CC)OC=O
InChI
InChI=1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3
InChIKey
PPJCPDSDDKESKL-UHFFFAOYSA-N
Compound name
octan-3-yl formate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

186
Patents

158.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.5
[M+Na]+ 181.11990 143.6
[M-H]- 157.12340 137.4
[M+NH4]+ 176.16450 158.6
[M+K]+ 197.09384 143.5
[M+H-H2O]+ 141.12794 132.6
[M+HCOO]- 203.12888 160.1
[M+CH3COO]- 217.14453 180.2
[M+Na-2H]- 179.10535 141.8
[M]+ 158.13013 141.6
[M]- 158.13123 141.6
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