CID 44123486

6-chloro-2-hydroxy-4-carboxymuconate-6-semialdehyde

Structural Information

Molecular Formula
C7H5ClO6
SMILES
C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)Cl
InChI
InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/b3-2+,4-1-
InChIKey
RCOPGPSOOZZYBB-NAOWAUKJSA-N
Compound name
(Z,4E)-4-(2-chloro-2-oxoethylidene)-2-hydroxypent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

219.97746 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.98474 137.8
[M+Na]+ 242.96668 144.4
[M-H]- 218.97018 134.3
[M+NH4]+ 238.01128 154.4
[M+K]+ 258.94062 141.5
[M+H-H2O]+ 202.97472 135.0
[M+HCOO]- 264.97566 150.1
[M+CH3COO]- 278.99131 177.6
[M+Na-2H]- 240.95213 136.8
[M]+ 219.97691 137.7
[M]- 219.97801 137.7
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.