CID 102227

1,2,3,4,5,6-cyclohexanehexacarboxylic acid

Structural Information

Molecular Formula
C12H12O12
SMILES
C1(C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
DTGRIEIJTWNZQF-UHFFFAOYSA-N
Compound name
cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

914
Patents

348.03287 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04015 159.9
[M+Na]+ 371.02209 163.1
[M-H]- 347.02559 155.0
[M+NH4]+ 366.06669 167.7
[M+K]+ 386.99603 164.5
[M+H-H2O]+ 331.03013 155.2
[M+HCOO]- 393.03107 167.4
[M+CH3COO]- 407.04672 204.2
[M+Na-2H]- 369.00754 152.5
[M]+ 348.03232 157.2
[M]- 348.03342 157.2
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