CID 15644051

3-ethoxy-4-(methylamino)cyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C7H9NO3
SMILES
CCOC1=C(C(=O)C1=O)NC
InChI
InChI=1S/C7H9NO3/c1-3-11-7-4(8-2)5(9)6(7)10/h8H,3H2,1-2H3
InChIKey
TVUDBAYBOZLIOU-UHFFFAOYSA-N
Compound name
3-ethoxy-4-(methylamino)cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

155.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 126.2
[M+Na]+ 178.04746 135.2
[M-H]- 154.05096 131.0
[M+NH4]+ 173.09206 141.1
[M+K]+ 194.02140 137.6
[M+H-H2O]+ 138.05550 115.8
[M+HCOO]- 200.05644 152.6
[M+CH3COO]- 214.07209 183.4
[M+Na-2H]- 176.03291 132.4
[M]+ 155.05769 139.4
[M]- 155.05879 139.4
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