CID 73869

2-heptynoic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCCCC#CC(=O)O

InChI

InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)

InChIKey

UEERQXQKEJPYBR-UHFFFAOYSA-N

Compound name

hept-2-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 126.06808 Da
Monoisotopic Mass: 2.3
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]+	127.07536	125.9
[M+Na]+	149.05730	135.7
[M+NH4]+	144.10190	129.7
[M+K]+	165.03124	127.9
[M-H]-	125.06080	116.8
[M+Na-2H]-	147.04275	126.4
[M]+	126.06753	123.6
[M]-	126.06863	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe