CID 163476942

Schembl29703147

Structural Information

Molecular Formula
C9H12O6
SMILES
CC(=C(C(=O)O)C(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O6/c1-4(6(10)11)5(7(12)13)9(2,3)8(14)15/h1-3H3,(H,10,11)(H,12,13)(H,14,15)
InChIKey
CBGCPUCTMYAQDU-UHFFFAOYSA-N
Compound name
1,3-dimethylbut-1-ene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.06339 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.070666 142.9
[M+Na]+ 239.052608 147.9
[M-H]- 215.056114 139.1
[M+NH4]+ 234.097213 158.8
[M+K]+ 255.026548 147.9
[M+H-H2O]+ 199.060650 139.2
[M+HCOO]- 261.061591 157.0
[M+CH3COO]- 275.077241 181.6
[M+Na-2H]- 237.038056 142.1
[M]+ 216.06284142 141.8
[M]- 216.06393858 141.8
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