CID 211595

Brn 2972533

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CCN(CC)CCNC1=CC(=O)C=CC1=O

InChI

InChI=1S/C12H18N2O2/c1-3-14(4-2)8-7-13-11-9-10(15)5-6-12(11)16/h5-6,9,13H,3-4,7-8H2,1-2H3

InChIKey

HSQXMQBGYMQEPA-UHFFFAOYSA-N

Compound name

2-[2-(diethylamino)ethylamino]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 222.13683 Da
Monoisotopic Mass: 1.0
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]+	223.14411	150.3
[M+Na]+	245.12605	156.2
[M-H]-	221.12955	155.0
[M+NH4]+	240.17065	168.9
[M+K]+	261.09999	154.9
[M+H-H2O]+	205.13409	143.3
[M+HCOO]-	267.13503	175.8
[M+CH3COO]-	281.15068	198.7
[M+Na-2H]-	243.11150	154.4
[M]+	222.13628	151.8
[M]-	222.13738	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe