CID 458135

3-isopropenyl-1,3,5-pentanetricarboxylic acid

Structural Information

Molecular Formula
C11H16O6
SMILES
CC(=C)C(CCC(=O)O)(CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H16O6/c1-7(2)11(10(16)17,5-3-8(12)13)6-4-9(14)15/h1,3-6H2,2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKey
PNSJEZVXZPIWDI-UHFFFAOYSA-N
Compound name
3-prop-1-en-2-ylpentane-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.09468 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.10196 153.0
[M+Na]+ 267.08390 157.2
[M-H]- 243.08740 148.6
[M+NH4]+ 262.12850 167.7
[M+K]+ 283.05784 156.2
[M+H-H2O]+ 227.09194 148.6
[M+HCOO]- 289.09288 167.3
[M+CH3COO]- 303.10853 187.2
[M+Na-2H]- 265.06935 152.3
[M]+ 244.09413 153.3
[M]- 244.09523 153.3
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

No patent data available for this compound.