CID 5312625

12-heptadecynoic acid

Structural Information

Molecular Formula

C₁₇H₃₀O₂

SMILES

CCCCC#CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-4,7-16H2,1H3,(H,18,19)

InChIKey

IBUAUJXYADRLIN-UHFFFAOYSA-N

Compound name

heptadec-12-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 266.22458 Da
Monoisotopic Mass: 6.4
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]+	267.23186	165.2
[M+Na]+	289.21380	170.7
[M-H]-	265.21730	162.2
[M+NH4]+	284.25840	179.7
[M+K]+	305.18774	166.5
[M+H-H2O]+	249.22184	153.4
[M+HCOO]-	311.22278	178.8
[M+CH3COO]-	325.23843	204.8
[M+Na-2H]-	287.19925	165.0
[M]+	266.22403	164.0
[M]-	266.22513	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe