CID 13452205

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

Structural Information

Molecular Formula
C5H5NO3
SMILES
COC1=C(C(=O)C1=O)N
InChI
InChI=1S/C5H5NO3/c1-9-5-2(6)3(7)4(5)8/h6H2,1H3
InChIKey
ZYCNYMHVHURBEH-UHFFFAOYSA-N
Compound name
3-amino-4-methoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

127.02694 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 117.8
[M+Na]+ 150.016158 127.6
[M-H]- 126.019664 122.4
[M+NH4]+ 145.060763 133.5
[M+K]+ 165.990098 130.1
[M+H-H2O]+ 110.024200 107.7
[M+HCOO]- 172.025141 144.2
[M+CH3COO]- 186.040791 176.9
[M+Na-2H]- 148.001606 124.0
[M]+ 127.02639142 129.3
[M]- 127.02748858 129.3
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