CID 3034464

Bis(methylcyclohexyl) phthalate

Structural Information

Molecular Formula

C₂₂H₃₀O₄

SMILES

CC1(CCCCC1)OC(=O)C2=CC=CC=C2C(=O)OC3(CCCCC3)C

InChI

InChI=1S/C22H30O4/c1-21(13-7-3-8-14-21)25-19(23)17-11-5-6-12-18(17)20(24)26-22(2)15-9-4-10-16-22/h5-6,11-12H,3-4,7-10,13-16H2,1-2H3

InChIKey

LBKFHGHXATXEBY-UHFFFAOYSA-N

Compound name

bis(1-methylcyclohexyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 632
Patents: 358.21442 Da
Monoisotopic Mass: 5.6
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]+	359.221696	189.8
[M+Na]+	381.203638	190.8
[M-H]-	357.207144	197.1
[M+NH4]+	376.248243	204.9
[M+K]+	397.177578	188.7
[M+H-H2O]+	341.211680	181.1
[M+HCOO]-	403.212621	203.2
[M+CH3COO]-	417.228271	211.4
[M+Na-2H]-	379.189086	189.1
[M]+	358.21387142	184.3
[M]-	358.21496858	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe