CID 5312627

3-heptynoic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CCCC#CCC(=O)O

InChI

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

InChIKey

CVEHSFVOOYBVIX-UHFFFAOYSA-N

Compound name

hept-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 126.06808 Da
Monoisotopic Mass: 1.5
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	135.0
[M-H]-	125.06080	124.6
[M+NH4]+	144.10190	145.3
[M+K]+	165.03124	133.3
[M+H-H2O]+	109.06534	115.8
[M+HCOO]-	171.06628	142.4
[M+CH3COO]-	185.08193	177.9
[M+Na-2H]-	147.04275	130.3
[M]+	126.06753	121.2
[M]-	126.06863	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe