CID 5280673

2-amino-3-carboxymuconate semialdehyde

Structural Information

Molecular Formula
C7H7NO5
SMILES
C(=C\C(=C(/C(=O)O)\N)\C(=O)O)\C=O
InChI
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
InChIKey
KACPVQQHDVBVFC-OIFXTYEKSA-N
Compound name
(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

144
Patents

185.03242 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.039696 137.3
[M+Na]+ 208.021638 142.8
[M-H]- 184.025144 134.3
[M+NH4]+ 203.066243 154.4
[M+K]+ 223.995578 141.5
[M+H-H2O]+ 168.029680 132.3
[M+HCOO]- 230.030621 156.3
[M+CH3COO]- 244.046271 177.5
[M+Na-2H]- 206.007086 137.0
[M]+ 185.03187142 134.2
[M]- 185.03296858 134.2
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