CID 15146336

3-amino-4-ethoxycyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C6H7NO3
SMILES
CCOC1=C(C(=O)C1=O)N
InChI
InChI=1S/C6H7NO3/c1-2-10-6-3(7)4(8)5(6)9/h2,7H2,1H3
InChIKey
RMMBULJTXVBMPL-UHFFFAOYSA-N
Compound name
3-amino-4-ethoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

141.04259 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 122.6
[M+Na]+ 164.031808 132.0
[M-H]- 140.035314 127.0
[M+NH4]+ 159.076413 137.7
[M+K]+ 180.005748 134.2
[M+H-H2O]+ 124.039850 112.3
[M+HCOO]- 186.040791 148.6
[M+CH3COO]- 200.056441 179.8
[M+Na-2H]- 162.017256 128.2
[M]+ 141.04204142 134.4
[M]- 141.04313858 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe