CID 15273879

3-amino-4-(dimethylamino)cyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CN(C)C1=C(C(=O)C1=O)N

InChI

InChI=1S/C6H8N2O2/c1-8(2)4-3(7)5(9)6(4)10/h7H2,1-2H3

InChIKey

CFEUDNVBUBDBGS-UHFFFAOYSA-N

Compound name

3-amino-4-(dimethylamino)cyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 140.05858 Da
Monoisotopic Mass: -0.6
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]+	141.06586	126.9
[M+Na]+	163.04780	135.5
[M-H]-	139.05130	132.7
[M+NH4]+	158.09240	142.3
[M+K]+	179.02174	138.6
[M+H-H2O]+	123.05584	115.7
[M+HCOO]-	185.05678	154.0
[M+CH3COO]-	199.07243	186.0
[M+Na-2H]-	161.03325	131.5
[M]+	140.05803	137.6
[M]-	140.05913	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe