CID 5280617

2-carboxy-cis,cis-muconic acid

Structural Information

Molecular Formula
C7H6O6
SMILES
C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-
InChIKey
SLUDRBHRUDRZJZ-IWQZZHSRSA-N
Compound name
(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

186.01643 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.02371 135.3
[M+Na]+ 209.00565 141.3
[M-H]- 185.00915 131.5
[M+NH4]+ 204.05025 152.3
[M+K]+ 224.97959 140.0
[M+H-H2O]+ 169.01369 130.9
[M+HCOO]- 231.01463 152.7
[M+CH3COO]- 245.03028 172.7
[M+Na-2H]- 206.99110 135.5
[M]+ 186.01588 133.7
[M]- 186.01698 133.7
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

patents stripe