CID 379214

Brn 2807836

Structural Information

Molecular Formula

C₁₂H₂₀ClN₃

SMILES

CCN(CC)CCNC1=C(C=C(C=C1)Cl)N

InChI

InChI=1S/C12H20ClN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3

InChIKey

MYPGRCWCDOXEOB-UHFFFAOYSA-N

Compound name

4-chloro-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.13458 Da
Monoisotopic Mass: 2.6
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]+	242.14186	157.9
[M+Na]+	264.12380	164.2
[M-H]-	240.12730	162.0
[M+NH4]+	259.16840	176.2
[M+K]+	280.09774	160.4
[M+H-H2O]+	224.13184	151.5
[M+HCOO]-	286.13278	179.7
[M+CH3COO]-	300.14843	204.0
[M+Na-2H]-	262.10925	161.3
[M]+	241.13403	159.6
[M]-	241.13513	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe