CID 126961057

2-amino-5-chloro-cis,cis-muconic 6-semialdehyde

Structural Information

Molecular Formula
C6H6ClNO3
SMILES
C(=C(/C=O)\Cl)\C=C(\C(=O)O)/N
InChI
InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1-,5-2-
InChIKey
YEIFVAPTZWXPNE-LOQMQEDUSA-N
Compound name
(2Z,4Z)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

175.00362 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.01090 133.6
[M+Na]+ 197.99284 141.0
[M-H]- 173.99634 132.3
[M+NH4]+ 193.03744 153.2
[M+K]+ 213.96678 137.6
[M+H-H2O]+ 158.00088 130.2
[M+HCOO]- 220.00182 150.5
[M+CH3COO]- 234.01747 176.2
[M+Na-2H]- 195.97829 135.2
[M]+ 175.00307 132.5
[M]- 175.00417 132.5
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.