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

8900
Patents

148.1252 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 128.9
[M+Na]+ 171.11442 139.4
[M-H]- 147.11792 133.8
[M+NH4]+ 166.15902 151.7
[M+K]+ 187.08836 137.3
[M+H-H2O]+ 131.12246 124.4
[M+HCOO]- 193.12340 152.9
[M+CH3COO]- 207.13905 182.1
[M+Na-2H]- 169.09987 133.7
[M]+ 148.12465 131.2
[M]- 148.12575 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.