CID 89781

Cyclohexanecarboxylic anhydride

Structural Information

Molecular Formula

C₁₄H₂₂O₃

SMILES

C1CCC(CC1)C(=O)OC(=O)C2CCCCC2

InChI

InChI=1S/C14H22O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h11-12H,1-10H2

InChIKey

JOHUAELJNSBTGS-UHFFFAOYSA-N

Compound name

cyclohexanecarbonyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1337
Patents: 238.15689 Da
Monoisotopic Mass: 4.1
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]+	239.164166	157.6
[M+Na]+	261.146108	157.9
[M-H]-	237.149614	161.8
[M+NH4]+	256.190713	173.9
[M+K]+	277.120048	156.7
[M+H-H2O]+	221.154150	150.2
[M+HCOO]-	283.155091	172.2
[M+CH3COO]-	297.170741	189.1
[M+Na-2H]-	259.131556	157.1
[M]+	238.15634142	149.5
[M]-	238.15743858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe