CID 93845

(hexyloxy)acetic acid

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCCCCCOCC(=O)O

InChI

InChI=1S/C8H16O3/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)

InChIKey

HJOGHUABHYACMH-UHFFFAOYSA-N

Compound name

2-hexoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 127
Patents: 160.10994 Da
Monoisotopic Mass: 2.0
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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe