CID 3052787

P-diethylaminomethylbenzoyl chloride

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CCN(CC)CC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C12H16ClNO/c1-3-14(4-2)9-10-5-7-11(8-6-10)12(13)15/h5-8H,3-4,9H2,1-2H3

InChIKey

NYYCMPNJBMCAJT-UHFFFAOYSA-N

Compound name

4-(diethylaminomethyl)benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 225.09204 Da
Monoisotopic Mass: 3.2
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]+	226.099316	150.1
[M+Na]+	248.081258	157.3
[M-H]-	224.084764	154.8
[M+NH4]+	243.125863	169.7
[M+K]+	264.055198	154.3
[M+H-H2O]+	208.089300	144.4
[M+HCOO]-	270.090241	170.1
[M+CH3COO]-	284.105891	195.6
[M+Na-2H]-	246.066706	153.8
[M]+	225.09149142	154.2
[M]-	225.09258858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe