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

61
Patents

194.13068 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 145.0
[M+Na]+ 217.11990 151.5
[M-H]- 193.12340 146.1
[M+NH4]+ 212.16450 163.5
[M+K]+ 233.09384 149.1
[M+H-H2O]+ 177.12794 140.2
[M+HCOO]- 239.12888 163.5
[M+CH3COO]- 253.14453 180.9
[M+Na-2H]- 215.10535 149.4
[M]+ 194.13013 144.4
[M]- 194.13123 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