CID 595750

3347-99-7

Structural Information

Molecular Formula
C9H8O4
SMILES
CC1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
PNWSHHILERSSLF-UHFFFAOYSA-N
Compound name
4-methylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10447
Patents

180.04225 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 133.7
[M+Na]+ 203.03147 142.0
[M-H]- 179.03497 135.4
[M+NH4]+ 198.07607 152.4
[M+K]+ 219.00541 140.3
[M+H-H2O]+ 163.03951 128.7
[M+HCOO]- 225.04045 154.6
[M+CH3COO]- 239.05610 176.7
[M+Na-2H]- 201.01692 137.2
[M]+ 180.04170 133.8
[M]- 180.04280 133.8
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