CID 314208

4,6-dimethylisophthalic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=CC(=C(C=C1C(=O)O)C(=O)O)C
InChI
InChI=1S/C10H10O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKey
HAYIPGIFANTODX-UHFFFAOYSA-N
Compound name
4,6-dimethylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1115
Patents

194.0579 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.3
[M+Na]+ 217.047118 146.1
[M-H]- 193.050624 139.3
[M+NH4]+ 212.091723 155.9
[M+K]+ 233.021058 144.3
[M+H-H2O]+ 177.055160 132.5
[M+HCOO]- 239.056101 157.9
[M+CH3COO]- 253.071751 181.0
[M+Na-2H]- 215.032566 139.7
[M]+ 194.05735142 138.2
[M]- 194.05844858 138.2
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