CID 107205

1,3-cyclohexanedicarboxylic acid

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

C1CC(CC(C1)C(=O)O)C(=O)O

InChI

InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChIKey

XBZSBBLNHFMTEB-UHFFFAOYSA-N

Compound name

cyclohexane-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 36018
Patents: 172.07356 Da
Monoisotopic Mass: 0.7
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]+	173.08084	136.1
[M+Na]+	195.06278	144.3
[M+NH4]+	190.10738	142.5
[M+K]+	211.03672	141.4
[M-H]-	171.06628	135.0
[M+Na-2H]-	193.04823	138.1
[M]+	172.07301	136.4
[M]-	172.07411	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe