CID 5280404

3-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)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
InChIKey
KJOVGYUGXHIVAY-BXTBVDPRSA-N
Compound name
(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

195
Patents

186.01643 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.023706 135.3
[M+Na]+ 209.005648 141.3
[M-H]- 185.009154 131.5
[M+NH4]+ 204.050253 152.3
[M+K]+ 224.979588 140.0
[M+H-H2O]+ 169.013690 130.9
[M+HCOO]- 231.014631 152.7
[M+CH3COO]- 245.030281 172.7
[M+Na-2H]- 206.991096 135.5
[M]+ 186.01588142 133.7
[M]- 186.01697858 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

literature stripe

Patent stripe

patents stripe