CID 1214

1-amino-1,3-cyclobutanedicarboxylic acid

Structural Information

Molecular Formula
C6H9NO4
SMILES
C1C(CC1(C(=O)O)N)C(=O)O
InChI
InChI=1S/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)
InChIKey
GGMYWPBNZXRMME-UHFFFAOYSA-N
Compound name
1-aminocyclobutane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

116
Patents

159.05316 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.06044 135.7
[M+Na]+ 182.04238 140.3
[M-H]- 158.04588 136.2
[M+NH4]+ 177.08698 149.4
[M+K]+ 198.01632 142.9
[M+H-H2O]+ 142.05042 126.3
[M+HCOO]- 204.05136 153.9
[M+CH3COO]- 218.06701 176.8
[M+Na-2H]- 180.02783 137.9
[M]+ 159.05261 140.6
[M]- 159.05371 140.6
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

No patent data available for this compound.