CID 13587904

50420-73-0

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC(C)(C#C)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14O/c1-4-12(2,3)13-10-11-8-6-5-7-9-11/h1,5-9H,10H2,2-3H3

InChIKey

NFOVZBGHTJXSHF-UHFFFAOYSA-N

Compound name

2-methylbut-3-yn-2-yloxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 174.10446 Da
Monoisotopic Mass: 2.3
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]+	175.11174	142.0
[M+Na]+	197.09368	151.5
[M-H]-	173.09718	144.1
[M+NH4]+	192.13828	160.2
[M+K]+	213.06762	147.7
[M+H-H2O]+	157.10172	130.7
[M+HCOO]-	219.10266	158.8
[M+CH3COO]-	233.11831	189.4
[M+Na-2H]-	195.07913	148.0
[M]+	174.10391	137.9
[M]-	174.10501	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe