CID 93050

1-heptyn-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCCC(C#C)O

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3

InChIKey

SHSFXAVQBIEYMK-UHFFFAOYSA-N

Compound name

hept-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 328
Patents: 112.08881 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]+	113.09609	123.2
[M+Na]+	135.07803	132.0
[M-H]-	111.08153	121.9
[M+NH4]+	130.12263	143.2
[M+K]+	151.05197	130.4
[M+H-H2O]+	95.086070	113.3
[M+HCOO]-	157.08701	139.3
[M+CH3COO]-	171.10266	178.2
[M+Na-2H]-	133.06348	127.8
[M]+	112.08826	118.1
[M]-	112.08936	118.1

Literature stripe

literature stripe

Patent stripe

patents stripe