CID 75173

5-tert-butyl-3-methylpyrocatechol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC1=CC(=CC(=C1O)O)C(C)(C)C
InChI
InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)6-9(12)10(7)13/h5-6,12-13H,1-4H3
InChIKey
PMRGVXIRSTVLJS-UHFFFAOYSA-N
Compound name
5-tert-butyl-3-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

180.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 139.0
[M+Na]+ 203.10426 148.0
[M-H]- 179.10776 141.0
[M+NH4]+ 198.14886 158.8
[M+K]+ 219.07820 145.5
[M+H-H2O]+ 163.11230 134.9
[M+HCOO]- 225.11324 158.8
[M+CH3COO]- 239.12889 179.4
[M+Na-2H]- 201.08971 143.9
[M]+ 180.11449 139.4
[M]- 180.11559 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

literature stripe

Patent stripe

patents stripe