CID 2334

Mellitic acid

Structural Information

Molecular Formula
C12H6O12
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/C12H6O12/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/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
YDSWCNNOKPMOTP-UHFFFAOYSA-N
Compound name
benzene-1,2,3,4,5,6-hexacarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

25900
Patents

341.98593 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.99321 157.3
[M+Na]+ 364.97515 163.0
[M-H]- 340.97865 153.7
[M+NH4]+ 360.01975 165.4
[M+K]+ 380.94909 164.2
[M+H-H2O]+ 324.98319 151.7
[M+HCOO]- 386.98413 169.1
[M+CH3COO]- 400.99978 202.8
[M+Na-2H]- 362.96060 152.1
[M]+ 341.98538 158.5
[M]- 341.98648 158.5
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