CID 70828

4-tert-octylcatechol

Structural Information

Molecular Formula
C14H22O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3
InChIKey
BOTKTAZUSYVSFF-UHFFFAOYSA-N
Compound name
4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1171
Patents

222.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.8
[M+Na]+ 245.151208 160.0
[M-H]- 221.154714 154.2
[M+NH4]+ 240.195813 170.7
[M+K]+ 261.125148 157.3
[M+H-H2O]+ 205.159250 148.5
[M+HCOO]- 267.160191 170.0
[M+CH3COO]- 281.175841 187.8
[M+Na-2H]- 243.136656 157.7
[M]+ 222.16144142 153.5
[M]- 222.16253858 153.5
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