CID 12784

Pentamethylbenzene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC1=CC(=C(C(=C1C)C)C)C

InChI

InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

InChIKey

BEZDDPMMPIDMGJ-UHFFFAOYSA-N

Compound name

1,2,3,4,5-pentamethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 8943
Patents: 148.1252 Da
Monoisotopic Mass: 4.6
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]+	149.132476	128.9
[M+Na]+	171.114418	139.4
[M-H]-	147.117924	133.8
[M+NH4]+	166.159023	151.7
[M+K]+	187.088358	137.3
[M+H-H2O]+	131.122460	124.4
[M+HCOO]-	193.123401	152.9
[M+CH3COO]-	207.139051	182.1
[M+Na-2H]-	169.099866	133.7
[M]+	148.12465142	131.2
[M]-	148.12574858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe