CID 118621

1,2,4-benzenetricarboxylic acid, 5-methyl-

Structural Information

Molecular Formula
C10H8O6
SMILES
CC1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKey
YMYIEXNGMOGPDH-UHFFFAOYSA-N
Compound name
5-methylbenzene-1,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

224.03209 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.039366 141.8
[M+Na]+ 247.021308 149.8
[M-H]- 223.024814 142.3
[M+NH4]+ 242.065913 157.9
[M+K]+ 262.995248 148.3
[M+H-H2O]+ 207.029350 136.7
[M+HCOO]- 269.030291 160.3
[M+CH3COO]- 283.045941 183.4
[M+Na-2H]- 245.006756 142.5
[M]+ 224.03154142 142.3
[M]- 224.03263858 142.3
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