CID 5051506

3,3-dimethyl-1-phenylbutan-2-ol

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)(C)C(CC1=CC=CC=C1)O
InChI
InChI=1S/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3
InChIKey
PDQJOXWPESMTAG-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

178.13577 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.7
[M+Na]+ 201.12499 147.7
[M-H]- 177.12849 143.8
[M+NH4]+ 196.16959 161.4
[M+K]+ 217.09893 145.7
[M+H-H2O]+ 161.13303 136.6
[M+HCOO]- 223.13397 161.5
[M+CH3COO]- 237.14962 180.3
[M+Na-2H]- 199.11044 147.3
[M]+ 178.13522 141.1
[M]- 178.13632 141.1
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