CID 5280640

Cis-homoaconitate

Structural Information

Molecular Formula
C7H8O6
SMILES
C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-
InChIKey
BJYPZFUWWJSAKC-ARJAWSKDSA-N
Compound name
(Z)-but-1-ene-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

161
Patents

188.03209 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03937 136.7
[M+Na]+ 211.02131 142.3
[M-H]- 187.02481 132.8
[M+NH4]+ 206.06591 153.6
[M+K]+ 226.99525 141.6
[M+H-H2O]+ 171.02935 132.2
[M+HCOO]- 233.03029 153.9
[M+CH3COO]- 247.04594 174.3
[M+Na-2H]- 209.00676 136.8
[M]+ 188.03154 135.8
[M]- 188.03264 135.8
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