CID 3076209

130421-67-9

Structural Information

Molecular Formula

C₁₃H₁₄INO₂

SMILES

CN(C)CC#CCOC(=O)C1=CC(=CC=C1)I

InChI

InChI=1S/C13H14INO2/c1-15(2)8-3-4-9-17-13(16)11-6-5-7-12(14)10-11/h5-7,10H,8-9H2,1-2H3

InChIKey

JPNCLQATIZYJRU-UHFFFAOYSA-N

Compound name

4-(dimethylamino)but-2-ynyl 3-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.00693 Da
Monoisotopic Mass: 3.6
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]+	344.014206	166.4
[M+Na]+	365.996148	168.4
[M-H]-	341.999654	162.9
[M+NH4]+	361.040753	178.0
[M+K]+	381.970088	170.6
[M+H-H2O]+	326.004190	150.6
[M+HCOO]-	388.005131	180.0
[M+CH3COO]-	402.020781	209.4
[M+Na-2H]-	363.981596	157.4
[M]+	343.00638142	161.2
[M]-	343.00747858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.