CID 2781330

Bis(methylamino)cyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CNC1=C(C(=O)C1=O)NC
InChI
InChI=1S/C6H8N2O2/c1-7-3-4(8-2)6(10)5(3)9/h7-8H,1-2H3
InChIKey
FOGOBMREAIKYCG-UHFFFAOYSA-N
Compound name
3,4-bis(methylamino)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

140.05858 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 125.6
[M+Na]+ 163.04780 134.0
[M-H]- 139.05130 130.5
[M+NH4]+ 158.09240 140.7
[M+K]+ 179.02174 136.2
[M+H-H2O]+ 123.05584 114.6
[M+HCOO]- 185.05678 152.8
[M+CH3COO]- 199.07243 183.3
[M+Na-2H]- 161.03325 132.1
[M]+ 140.05803 136.1
[M]- 140.05913 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe