CID 8169

Heptyl formate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCCCCOC=O

InChI

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

InChIKey

XEAMDSXSXYAICO-UHFFFAOYSA-N

Compound name

heptyl formate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 4788
Patents: 144.11504 Da
Monoisotopic Mass: 3.0
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]+	145.122316	132.3
[M+Na]+	167.104258	139.0
[M-H]-	143.107764	132.3
[M+NH4]+	162.148863	154.0
[M+K]+	183.078198	138.7
[M+H-H2O]+	127.112300	127.5
[M+HCOO]-	189.113241	156.2
[M+CH3COO]-	203.128891	176.4
[M+Na-2H]-	165.089706	138.5
[M]+	144.11449142	136.7
[M]-	144.11558858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe