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

10563
Patents

148.1252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.132476 131.7
[M+Na]+ 171.114418 139.9
[M-H]- 147.117924 135.8
[M+NH4]+ 166.159023 153.8
[M+K]+ 187.088358 138.1
[M+H-H2O]+ 131.122460 127.1
[M+HCOO]- 193.123401 154.2
[M+CH3COO]- 207.139051 178.3
[M+Na-2H]- 169.099866 139.1
[M]+ 148.12465142 132.3
[M]- 148.12574858 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

literature stripe

Patent stripe

patents stripe