CID 32210

24102-89-4

Structural Information

Molecular Formula

C₁₂H₁₈ClN₃O₂

SMILES

CCN(CC)CCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C12H18ClN3O2/c1-3-15(4-2)8-7-14-11-6-5-10(13)9-12(11)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3

InChIKey

MPLRBEWWXHLPPW-UHFFFAOYSA-N

Compound name

N-(4-chloro-2-nitrophenyl)-N',N'-diethylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.10876 Da
Monoisotopic Mass: 3.7
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]+	272.116036	162.5
[M+Na]+	294.097978	168.0
[M-H]-	270.101484	166.9
[M+NH4]+	289.142583	179.1
[M+K]+	310.071918	161.2
[M+H-H2O]+	254.106020	160.8
[M+HCOO]-	316.106961	185.0
[M+CH3COO]-	330.122611	200.9
[M+Na-2H]-	292.083426	167.6
[M]+	271.10821142	164.9
[M]-	271.10930858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe