CID 4377950

6-heptynoic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C#CCCCCC(=O)O

InChI

InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)

InChIKey

OFCPMJGTZUVUSM-UHFFFAOYSA-N

Compound name

hept-6-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 981
Patents: 126.06808 Da
Monoisotopic Mass: 1.2
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]+	127.075356	125.2
[M+Na]+	149.057298	134.3
[M-H]-	125.060804	123.9
[M+NH4]+	144.101903	144.5
[M+K]+	165.031238	132.5
[M+H-H2O]+	109.065340	115.1
[M+HCOO]-	171.066281	141.7
[M+CH3COO]-	185.081931	179.1
[M+Na-2H]-	147.042746	129.7
[M]+	126.06753142	120.8
[M]-	126.06862858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe