CID 19757507

(prop-2-yn-1-yl)cycloheptane

Structural Information

Molecular Formula

C₁₀H₁₆

SMILES

C#CCC1CCCCCC1

InChI

InChI=1S/C10H16/c1-2-7-10-8-5-3-4-6-9-10/h1,10H,3-9H2

InChIKey

WXOBRPHGBIXJJS-UHFFFAOYSA-N

Compound name

prop-2-ynylcycloheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 136.1252 Da
Monoisotopic Mass: 4.1
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]+	137.132476	124.8
[M+Na]+	159.114418	130.2
[M-H]-	135.117924	127.3
[M+NH4]+	154.159023	142.7
[M+K]+	175.088358	130.1
[M+H-H2O]+	119.122460	114.9
[M+HCOO]-	181.123401	139.1
[M+CH3COO]-	195.139051	185.0
[M+Na-2H]-	157.099866	129.1
[M]+	136.12465142	113.2
[M]-	136.12574858	113.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe