CID 73869

Hept-2-ynoic 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: 342
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]+	127.075356	125.9
[M+Na]+	149.057298	135.0
[M-H]-	125.060804	124.6
[M+NH4]+	144.101903	145.3
[M+K]+	165.031238	133.3
[M+H-H2O]+	109.065340	115.8
[M+HCOO]-	171.066281	142.4
[M+CH3COO]-	185.081931	177.9
[M+Na-2H]-	147.042746	130.3
[M]+	126.06753142	121.2
[M]-	126.06862858	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe