CID 25244890

Cis-(homo)2aconitate

Structural Information

Molecular Formula
C8H10O6
SMILES
C(C/C(=C/C(=O)O)/C(=O)O)CC(=O)O
InChI
InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/b5-4-
InChIKey
WXZASCSXAMHFCX-PLNGDYQASA-N
Compound name
(Z)-pent-1-ene-1,2,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

202.04774 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05502 143.3
[M+Na]+ 225.03696 148.7
[M+NH4]+ 220.08156 146.1
[M+K]+ 241.01090 148.4
[M-H]- 201.04046 137.1
[M+Na-2H]- 223.02241 141.3
[M]+ 202.04719 141.4
[M]- 202.04829 141.4
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