CID 62411

1,4-bis(2-hydroxyethoxy)-2-butyne

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

C(COCC#CCOCCO)O

InChI

InChI=1S/C8H14O4/c9-3-7-11-5-1-2-6-12-8-4-10/h9-10H,3-8H2

InChIKey

IXAWTPMDMPUGLV-UHFFFAOYSA-N

Compound name

2-[4-(2-hydroxyethoxy)but-2-ynoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 361
Patents: 174.0892 Da
Monoisotopic Mass: -1.4
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]+	175.09648	134.1
[M+Na]+	197.07842	142.3
[M-H]-	173.08192	131.2
[M+NH4]+	192.12302	151.2
[M+K]+	213.05236	140.8
[M+H-H2O]+	157.08646	123.5
[M+HCOO]-	219.08740	150.2
[M+CH3COO]-	233.10305	181.9
[M+Na-2H]-	195.06387	139.0
[M]+	174.08865	132.0
[M]-	174.08975	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe