CID 75174

3-tert-butyl-6-methylbenzene-1,2-diol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC1=C(C(=C(C=C1)C(C)(C)C)O)O
InChI
InChI=1S/C11H16O2/c1-7-5-6-8(11(2,3)4)10(13)9(7)12/h5-6,12-13H,1-4H3
InChIKey
GXVJJTLDTNWPON-UHFFFAOYSA-N
Compound name
3-tert-butyl-6-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

180.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.122316 139.0
[M+Na]+ 203.104258 148.0
[M-H]- 179.107764 141.0
[M+NH4]+ 198.148863 158.8
[M+K]+ 219.078198 145.5
[M+H-H2O]+ 163.112300 134.9
[M+HCOO]- 225.113241 158.8
[M+CH3COO]- 239.128891 179.4
[M+Na-2H]- 201.089706 143.9
[M]+ 180.11449142 139.4
[M]- 180.11558858 139.4
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