CID 21993286

943844-25-5

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C1CC(CCC1C=O)C(=O)O

InChI

InChI=1S/C8H12O3/c9-5-6-1-3-7(4-2-6)8(10)11/h5-7H,1-4H2,(H,10,11)

InChIKey

XGCHYASVGZWRIX-UHFFFAOYSA-N

Compound name

4-formylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 156.07864 Da
Monoisotopic Mass: 0.4
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]+	157.085916	131.8
[M+Na]+	179.067858	137.3
[M-H]-	155.071364	133.5
[M+NH4]+	174.112463	151.8
[M+K]+	195.041798	136.2
[M+H-H2O]+	139.075900	126.8
[M+HCOO]-	201.076841	150.9
[M+CH3COO]-	215.092491	173.1
[M+Na-2H]-	177.053306	135.2
[M]+	156.07809142	127.8
[M]-	156.07918858	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe