CID 53434797

847460-43-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

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

InChI

InChI=1S/C11H11NO2/c1-14-11(13)10-6-4-9(5-7-10)3-2-8-12/h4-7H,8,12H2,1H3

InChIKey

RQQVHBRUDOOTSI-UHFFFAOYSA-N

Compound name

methyl 4-(3-aminoprop-1-ynyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 189.07898 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]+	190.08626	144.7
[M+Na]+	212.06820	154.1
[M-H]-	188.07170	146.4
[M+NH4]+	207.11280	161.8
[M+K]+	228.04214	150.4
[M+H-H2O]+	172.07624	132.6
[M+HCOO]-	234.07718	162.8
[M+CH3COO]-	248.09283	190.9
[M+Na-2H]-	210.05365	147.9
[M]+	189.07843	139.0
[M]-	189.07953	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe