CID 179397

5-tert-butyl-2,3-dimethylphenol

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC(=CC(=C1C)O)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)7-11(13)9(8)2/h6-7,13H,1-5H3
InChIKey
MFGVECVSIDQTGH-UHFFFAOYSA-N
Compound name
5-tert-butyl-2,3-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.13577 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 139.1
[M+Na]+ 201.12499 148.3
[M-H]- 177.12849 142.4
[M+NH4]+ 196.16959 159.9
[M+K]+ 217.09893 145.9
[M+H-H2O]+ 161.13303 134.8
[M+HCOO]- 223.13397 159.9
[M+CH3COO]- 237.14962 183.0
[M+Na-2H]- 199.11044 144.1
[M]+ 178.13522 140.4
[M]- 178.13632 140.4
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

patents stripe