CID 96220

1,3,5-pentanetricarboxylic acid

Structural Information

Molecular Formula
C8H12O6
SMILES
C(CC(=O)O)C(CCC(=O)O)C(=O)O
InChI
InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
ROTJZTYLACIJIG-UHFFFAOYSA-N
Compound name
pentane-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2405
Patents

204.06339 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07067 142.7
[M+Na]+ 227.05261 147.5
[M-H]- 203.05611 138.5
[M+NH4]+ 222.09721 158.9
[M+K]+ 243.02655 147.1
[M+H-H2O]+ 187.06065 137.9
[M+HCOO]- 249.06159 159.3
[M+CH3COO]- 263.07724 178.8
[M+Na-2H]- 225.03806 142.3
[M]+ 204.06284 143.0
[M]- 204.06394 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe