CID 25244229

Cis-(homo)3aconitate

Structural Information

Molecular Formula
C9H12O6
SMILES
C(CCC(=O)O)C/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/b6-5-
InChIKey
NGULBISQWGMRGK-WAYWQWQTSA-N
Compound name
(Z)-hex-1-ene-1,2,6-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

216.06339 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 146.0
[M+Na]+ 239.052608 150.7
[M-H]- 215.056114 141.6
[M+NH4]+ 234.097213 161.7
[M+K]+ 255.026548 149.5
[M+H-H2O]+ 199.060650 141.0
[M+HCOO]- 261.061591 162.4
[M+CH3COO]- 275.077241 180.2
[M+Na-2H]- 237.038056 145.0
[M]+ 216.06284142 145.8
[M]- 216.06393858 145.8
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