CID 5280625

2-aminomuconic semialdehyde

Structural Information

Molecular Formula
C6H7NO3
SMILES
C(=C\C=O)\C=C(/C(=O)O)\N
InChI
InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+
InChIKey
QCGTZPZKJPTAEP-REDYYMJGSA-N
Compound name
(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

180
Patents

141.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04987 128.3
[M+Na]+ 164.03181 135.0
[M-H]- 140.03531 126.8
[M+NH4]+ 159.07641 148.3
[M+K]+ 180.00575 133.3
[M+H-H2O]+ 124.03985 123.6
[M+HCOO]- 186.04079 150.5
[M+CH3COO]- 200.05644 171.4
[M+Na-2H]- 162.01726 131.4
[M]+ 141.04204 125.8
[M]- 141.04314 125.8
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