CID 89904

1,2-dihydrophthalic acid

Structural Information

Molecular Formula
C8H8O4
SMILES
C1=CC(C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)
InChIKey
OYUWHGGWLCJJNP-UHFFFAOYSA-N
Compound name
cyclohexa-3,5-diene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1695
Patents

168.04225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 131.6
[M+Na]+ 191.031468 138.4
[M-H]- 167.034974 132.7
[M+NH4]+ 186.076073 150.5
[M+K]+ 207.005408 137.1
[M+H-H2O]+ 151.039510 126.6
[M+HCOO]- 213.040451 151.4
[M+CH3COO]- 227.056101 172.8
[M+Na-2H]- 189.016916 135.3
[M]+ 168.04170142 129.5
[M]- 168.04279858 129.5
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