CID 66745

94-31-5

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

CN(CCCl)C1=CC=C(C=C1)C=O

InChI

InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3

InChIKey

IYFULQJDHJGQKQ-UHFFFAOYSA-N

Compound name

4-[2-chloroethyl(methyl)amino]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 69
Patents: 197.06075 Da
Monoisotopic Mass: 2.4
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]+	198.06803	140.6
[M+Na]+	220.04997	148.9
[M-H]-	196.05347	145.6
[M+NH4]+	215.09457	161.4
[M+K]+	236.02391	146.0
[M+H-H2O]+	180.05801	135.3
[M+HCOO]-	242.05895	162.3
[M+CH3COO]-	256.07460	188.7
[M+Na-2H]-	218.03542	146.7
[M]+	197.06020	144.6
[M]-	197.06130	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe