CID 89790

4-tert-butylbenzophenone

Structural Information

Molecular Formula

C₁₇H₁₈O

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3

InChIKey

DFYJCXSOGSYMAJ-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 317
Patents: 238.13577 Da
Monoisotopic Mass: 4.9
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]+	239.143046	155.1
[M+Na]+	261.124988	162.0
[M-H]-	237.128494	161.9
[M+NH4]+	256.169593	172.8
[M+K]+	277.098928	158.3
[M+H-H2O]+	221.133030	148.3
[M+HCOO]-	283.133971	176.4
[M+CH3COO]-	297.149621	193.9
[M+Na-2H]-	259.110436	160.5
[M]+	238.13522142	155.3
[M]-	238.13631858	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe