CID 111660

5-tert-butoxy-m-xylene

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC(=CC(=C1)OC(C)(C)C)C
InChI
InChI=1S/C12H18O/c1-9-6-10(2)8-11(7-9)13-12(3,4)5/h6-8H,1-5H3
InChIKey
FOMVFPYJDBUIFD-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

178.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 139.2
[M+Na]+ 201.12499 147.9
[M-H]- 177.12849 143.5
[M+NH4]+ 196.16959 160.4
[M+K]+ 217.09893 146.4
[M+H-H2O]+ 161.13303 134.4
[M+HCOO]- 223.13397 161.6
[M+CH3COO]- 237.14962 184.5
[M+Na-2H]- 199.11044 145.3
[M]+ 178.13522 142.0
[M]- 178.13632 142.0
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