CID 66694

Einecs 202-125-8

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

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

InChI

InChI=1S/C12H16ClNO/c1-3-14(7-6-13)12-5-4-11(9-15)10(2)8-12/h4-5,8-9H,3,6-7H2,1-2H3

InChIKey

VPQJPICTQVMGOG-UHFFFAOYSA-N

Compound name

4-[2-chloroethyl(ethyl)amino]-2-methylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 225.09204 Da
Monoisotopic Mass: 2.8
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	149.5
[M+Na]+	248.081258	157.9
[M-H]-	224.084764	154.5
[M+NH4]+	243.125863	169.5
[M+K]+	264.055198	154.5
[M+H-H2O]+	208.089300	144.0
[M+HCOO]-	270.090241	170.5
[M+CH3COO]-	284.105891	195.9
[M+Na-2H]-	246.066706	153.7
[M]+	225.09149142	154.6
[M]-	225.09258858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe