CID 162345195

Ns00132825

Structural Information

Molecular Formula

C₁₇H₂₆ClNO₂

SMILES

CCCCC(CC)COC(=O)C1=CC(=C(C=C1)N(C)C)Cl

InChI

InChI=1S/C17H26ClNO2/c1-5-7-8-13(6-2)12-21-17(20)14-9-10-16(19(3)4)15(18)11-14/h9-11,13H,5-8,12H2,1-4H3

InChIKey

HZLATPYTGPYDOF-UHFFFAOYSA-N

Compound name

2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.1652 Da
Monoisotopic Mass: 5.7
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]+	312.172476	175.9
[M+Na]+	334.154418	181.7
[M-H]-	310.157924	180.2
[M+NH4]+	329.199023	192.3
[M+K]+	350.128358	178.6
[M+H-H2O]+	294.162460	169.5
[M+HCOO]-	356.163401	193.5
[M+CH3COO]-	370.179051	213.9
[M+Na-2H]-	332.139866	175.1
[M]+	311.16465142	183.0
[M]-	311.16574858	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.