CID 16295

Tert-pentylbenzene

Structural Information

Molecular Formula
C11H16
SMILES
CCC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey
QHTJSSMHBLGUHV-UHFFFAOYSA-N
Compound name
2-methylbutan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

7688
Patents

148.1252 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.132476 132.5
[M+Na]+ 171.114418 139.7
[M-H]- 147.117924 136.2
[M+NH4]+ 166.159023 154.2
[M+K]+ 187.088358 137.8
[M+H-H2O]+ 131.122460 127.5
[M+HCOO]- 193.123401 155.0
[M+CH3COO]- 207.139051 177.9
[M+Na-2H]- 169.099866 140.5
[M]+ 148.12465142 132.8
[M]- 148.12574858 132.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe