CID 7390

4-tert-butyltoluene

Structural Information

Molecular Formula
C11H16
SMILES
CC1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
InChIKey
QCWXDVFBZVHKLV-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

24
References

10537
Patents

148.1252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.13248 131.7
[M+Na]+ 171.11442 139.9
[M-H]- 147.11792 135.8
[M+NH4]+ 166.15902 153.8
[M+K]+ 187.08836 138.1
[M+H-H2O]+ 131.12246 127.1
[M+HCOO]- 193.12340 154.2
[M+CH3COO]- 207.13905 178.3
[M+Na-2H]- 169.09987 139.1
[M]+ 148.12465 132.3
[M]- 148.12575 132.3
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.