CID 6958

3,4,5,6-tetrahydrophthalic acid

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

C1CCC(=C(C1)C(=O)O)C(=O)O

InChI

InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)

InChIKey

UFDHBDMSHIXOKF-UHFFFAOYSA-N

Compound name

cyclohexene-1,2-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 53095
Patents: 170.0579 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.06518	134.6
[M+Na]+	193.04712	143.6
[M+NH4]+	188.09172	141.0
[M+K]+	209.02106	140.6
[M-H]-	169.05062	133.6
[M+Na-2H]-	191.03257	137.5
[M]+	170.05735	135.1
[M]-	170.05845	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe