CID 61177

Hexyl formate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCCCCCOC=O

InChI

InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

InChIKey

OUGPMNMLWKSBRI-UHFFFAOYSA-N

Compound name

hexyl formate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 19390
Patents: 130.09938 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	131.106656	127.7
[M+Na]+	153.088598	134.8
[M-H]-	129.092104	127.8
[M+NH4]+	148.133203	149.9
[M+K]+	169.062538	134.8
[M+H-H2O]+	113.096640	123.1
[M+HCOO]-	175.097581	151.9
[M+CH3COO]-	189.113231	173.3
[M+Na-2H]-	151.074046	134.4
[M]+	130.09883142	131.6
[M]-	130.09992858	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe