CID 19077751

1-(4-tert-butylphenyl)ethane-1,2-diol

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(CO)O
InChI
InChI=1S/C12H18O2/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,13-14H,8H2,1-3H3
InChIKey
NNPXCFIPWDBGNX-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

194.13068 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 145.0
[M+Na]+ 217.119898 151.5
[M-H]- 193.123404 146.1
[M+NH4]+ 212.164503 163.5
[M+K]+ 233.093838 149.1
[M+H-H2O]+ 177.127940 140.2
[M+HCOO]- 239.128881 163.5
[M+CH3COO]- 253.144531 180.9
[M+Na-2H]- 215.105346 149.4
[M]+ 194.13013142 144.4
[M]- 194.13122858 144.4
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