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

119
Patents

159.05316 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.060436 135.7
[M+Na]+ 182.042378 140.3
[M-H]- 158.045884 136.2
[M+NH4]+ 177.086983 149.4
[M+K]+ 198.016318 142.9
[M+H-H2O]+ 142.050420 126.3
[M+HCOO]- 204.051361 153.9
[M+CH3COO]- 218.067011 176.8
[M+Na-2H]- 180.027826 137.9
[M]+ 159.05261142 140.6
[M]- 159.05370858 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

literature stripe

Patent stripe

patents stripe