CID 116412627

1598523-19-3

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC(C(=O)O)OCCC#C

InChI

InChI=1S/C7H10O3/c1-3-4-5-10-6(2)7(8)9/h1,6H,4-5H2,2H3,(H,8,9)

InChIKey

FMTFVHGFYJZADU-UHFFFAOYSA-N

Compound name

2-but-3-ynoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 142.06299 Da
Monoisotopic Mass: 0.7
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]+	143.07027	128.4
[M+Na]+	165.05221	137.1
[M-H]-	141.05571	127.0
[M+NH4]+	160.09681	147.0
[M+K]+	181.02615	136.3
[M+H-H2O]+	125.06025	118.1
[M+HCOO]-	187.06119	144.2
[M+CH3COO]-	201.07684	181.6
[M+Na-2H]-	163.03766	131.7
[M]+	142.06244	124.6
[M]-	142.06354	124.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe