CID 20213214

Methyl 3-(4-aminophenyl)prop-2-ynoate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

COC(=O)C#CC1=CC=C(C=C1)N

InChI

InChI=1S/C10H9NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,11H2,1H3

InChIKey

XVXXKFACRSVRAI-UHFFFAOYSA-N

Compound name

methyl 3-(4-aminophenyl)prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.06332 Da
Monoisotopic Mass: 1.7
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]+	176.070596	140.7
[M+Na]+	198.052538	150.5
[M-H]-	174.056044	142.5
[M+NH4]+	193.097143	158.3
[M+K]+	214.026478	147.0
[M+H-H2O]+	158.060580	128.8
[M+HCOO]-	220.061521	159.1
[M+CH3COO]-	234.077171	188.2
[M+Na-2H]-	196.037986	144.4
[M]+	175.06277142	134.7
[M]-	175.06386858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe