CID 79719

2,4,6-trioxoheptanedioic acid

Structural Information

Molecular Formula
C7H6O7
SMILES
C(C(=O)CC(=O)C(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C7H6O7/c8-3(1-4(9)6(11)12)2-5(10)7(13)14/h1-2H2,(H,11,12)(H,13,14)
InChIKey
VIZWSBKJYCBUCA-UHFFFAOYSA-N
Compound name
2,4,6-trioxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

202.01135 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.018626 135.4
[M+Na]+ 225.000568 141.3
[M-H]- 201.004074 133.0
[M+NH4]+ 220.045173 152.2
[M+K]+ 240.974508 142.0
[M+H-H2O]+ 185.008610 130.8
[M+HCOO]- 247.009551 153.6
[M+CH3COO]- 261.025201 179.7
[M+Na-2H]- 222.986016 135.3
[M]+ 202.01080142 136.8
[M]- 202.01189858 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

No literature data available for this compound.

Patent stripe

patents stripe