CID 146082014

2408962-99-0

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

C#CCOCCCCOCC(=O)O

InChI

InChI=1S/C9H14O4/c1-2-5-12-6-3-4-7-13-8-9(10)11/h1H,3-8H2,(H,10,11)

InChIKey

MJFLDIQWSUVPQP-UHFFFAOYSA-N

Compound name

2-(4-prop-2-ynoxybutoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.0892 Da
Monoisotopic Mass: 0.4
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]+	187.09648	137.1
[M+Na]+	209.07842	145.2
[M-H]-	185.08192	135.2
[M+NH4]+	204.12302	154.1
[M+K]+	225.05236	143.9
[M+H-H2O]+	169.08646	126.1
[M+HCOO]-	231.08740	153.4
[M+CH3COO]-	245.10305	188.1
[M+Na-2H]-	207.06387	140.7
[M]+	186.08865	135.9
[M]-	186.08975	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe