CID 72213391

Methyl 4-(prop-2-yn-1-yl)benzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

COC(=O)C1=CC=C(C=C1)CC#C

InChI

InChI=1S/C11H10O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h1,5-8H,4H2,2H3

InChIKey

UIPPHEYUBACMCD-UHFFFAOYSA-N

Compound name

methyl 4-prop-2-ynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 174.06808 Da
Monoisotopic Mass: 2.9
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]+	175.07536	137.5
[M+Na]+	197.05730	147.9
[M-H]-	173.06080	139.9
[M+NH4]+	192.10190	155.7
[M+K]+	213.03124	144.3
[M+H-H2O]+	157.06534	126.0
[M+HCOO]-	219.06628	155.5
[M+CH3COO]-	233.08193	188.4
[M+Na-2H]-	195.04275	141.9
[M]+	174.06753	133.8
[M]-	174.06863	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe