CID 543038

Tert-butyl propiolate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

CC(C)(C)OC(=O)C#C

InChI

InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3

InChIKey

XGTPDIIFEPTULX-UHFFFAOYSA-N

Compound name

tert-butyl prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1173
Patents: 126.06808 Da
Monoisotopic Mass: 1.6
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]+	127.07536	126.6
[M+Na]+	149.05730	136.5
[M-H]-	125.06080	127.0
[M+NH4]+	144.10190	146.9
[M+K]+	165.03124	136.1
[M+H-H2O]+	109.06534	117.0
[M+HCOO]-	171.06628	143.1
[M+CH3COO]-	185.08193	180.5
[M+Na-2H]-	147.04275	132.0
[M]+	126.06753	123.3
[M]-	126.06863	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe