CID 5312700

7-octynoic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C#CCCCCCC(=O)O

InChI

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h1H,3-7H2,(H,9,10)

InChIKey

WJBHDZBQZOMDFF-UHFFFAOYSA-N

Compound name

oct-7-ynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 200
Patents: 140.08372 Da
Monoisotopic Mass: 2.0
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]+	141.090996	129.2
[M+Na]+	163.072938	137.9
[M-H]-	139.076444	127.7
[M+NH4]+	158.117543	148.0
[M+K]+	179.046878	135.9
[M+H-H2O]+	123.080980	119.0
[M+HCOO]-	185.081921	145.4
[M+CH3COO]-	199.097571	181.8
[M+Na-2H]-	161.058386	133.2
[M]+	140.08317142	125.1
[M]-	140.08426858	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe