CID 76895

Benzene, o-di-tert-pentyl-

Structural Information

Molecular Formula

C₁₆H₂₆

SMILES

CCC(C)(C)C1=CC=CC=C1C(C)(C)CC

InChI

InChI=1S/C16H26/c1-7-15(3,4)13-11-9-10-12-14(13)16(5,6)8-2/h9-12H,7-8H2,1-6H3

InChIKey

IQKPRDMUYVQFBP-UHFFFAOYSA-N

Compound name

1,2-bis(2-methylbutan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 129
Patents: 218.20345 Da
Monoisotopic Mass: 6.3
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]+	219.210726	154.0
[M+Na]+	241.192668	160.4
[M-H]-	217.196174	157.4
[M+NH4]+	236.237273	173.2
[M+K]+	257.166608	157.8
[M+H-H2O]+	201.200710	148.8
[M+HCOO]-	263.201651	173.1
[M+CH3COO]-	277.217301	194.7
[M+Na-2H]-	239.178116	159.4
[M]+	218.20290142	156.0
[M]-	218.20399858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe