CID 17004

2-tert-butyl-4-methylphenol

Structural Information

Molecular Formula
C11H16O
SMILES
CC1=CC(=C(C=C1)O)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
InChIKey
IKEHOXWJQXIQAG-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

35972
Patents

164.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.127396 135.4
[M+Na]+ 187.109338 144.1
[M-H]- 163.112844 138.5
[M+NH4]+ 182.153943 156.4
[M+K]+ 203.083278 141.9
[M+H-H2O]+ 147.117380 131.1
[M+HCOO]- 209.118321 156.6
[M+CH3COO]- 223.133971 178.7
[M+Na-2H]- 185.094786 141.5
[M]+ 164.11957142 135.9
[M]- 164.12066858 135.9
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