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: 39
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]+	226.09932	149.7
[M+Na]+	248.08126	162.4
[M+NH4]+	243.12586	158.4
[M+K]+	264.05520	155.1
[M-H]-	224.08476	152.7
[M+Na-2H]-	246.06671	156.6
[M]+	225.09149	152.6
[M]-	225.09259	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe