CID 3080625

Cis-2-methylaconitate

Structural Information

Molecular Formula
C7H8O6
SMILES
C/C(=C(\CC(=O)O)/C(=O)O)/C(=O)O
InChI
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-
InChIKey
NUZLRKBHOBPTQV-ARJAWSKDSA-N
Compound name
(Z)-but-2-ene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

59
Patents

188.03209 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03937 138.8
[M+Na]+ 211.02131 144.1
[M+NH4]+ 206.06591 141.7
[M+K]+ 226.99525 144.8
[M-H]- 187.02481 132.4
[M+Na-2H]- 209.00676 136.7
[M]+ 188.03154 136.8
[M]- 188.03264 136.8
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