CID 5312815

7-hydroxy-5-heptynoic acid

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

C(CC#CCO)CC(=O)O

InChI

InChI=1S/C7H10O3/c8-6-4-2-1-3-5-7(9)10/h8H,1,3,5-6H2,(H,9,10)

InChIKey

YVZAOBOYHMHYKV-UHFFFAOYSA-N

Compound name

7-hydroxyhept-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 142.06299 Da
Monoisotopic Mass: -0.1
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	129.8
[M+Na]+	165.05221	138.5
[M-H]-	141.05571	127.1
[M+NH4]+	160.09681	147.9
[M+K]+	181.02615	136.5
[M+H-H2O]+	125.06025	119.7
[M+HCOO]-	187.06119	145.1
[M+CH3COO]-	201.07684	177.3
[M+Na-2H]-	163.03766	133.6
[M]+	142.06244	124.7
[M]-	142.06354	124.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe