CID 15272669

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

Structural Information

Molecular Formula
C4H3NO3
SMILES
C1(=C(C(=O)C1=O)O)N
InChI
InChI=1S/C4H3NO3/c5-1-2(6)4(8)3(1)7/h6H,5H2
InChIKey
DXFAKICEAMVVTD-UHFFFAOYSA-N
Compound name
3-amino-4-hydroxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

113.01129 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.018566 114.9
[M+Na]+ 136.000508 124.7
[M-H]- 112.004014 118.4
[M+NH4]+ 131.045113 130.5
[M+K]+ 151.974448 126.5
[M+H-H2O]+ 96.008550 105.1
[M+HCOO]- 158.009491 140.1
[M+CH3COO]- 172.025141 171.5
[M+Na-2H]- 133.985956 121.0
[M]+ 113.01074142 124.2
[M]- 113.01183858 124.2
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