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

23
Patents

216.06339 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07067 146.0
[M+Na]+ 239.05261 150.7
[M-H]- 215.05611 141.6
[M+NH4]+ 234.09721 161.7
[M+K]+ 255.02655 149.5
[M+H-H2O]+ 199.06065 141.0
[M+HCOO]- 261.06159 162.4
[M+CH3COO]- 275.07724 180.2
[M+Na-2H]- 237.03806 145.0
[M]+ 216.06284 145.8
[M]- 216.06394 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