CID 66099

3,5-di-tert-butylcatechol

Structural Information

Molecular Formula
C14H22O2
SMILES
CC(C)(C)C1=CC(=C(C(=C1)O)O)C(C)(C)C
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKey
PJZLSMMERMMQBJ-UHFFFAOYSA-N
Compound name
3,5-ditert-butylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

93
References

2432
Patents

222.16199 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.0
[M+Na]+ 245.151208 160.2
[M-H]- 221.154714 153.8
[M+NH4]+ 240.195813 170.3
[M+K]+ 261.125148 157.5
[M+H-H2O]+ 205.159250 148.0
[M+HCOO]- 267.160191 169.2
[M+CH3COO]- 281.175841 188.4
[M+Na-2H]- 243.136656 156.3
[M]+ 222.16144142 152.9
[M]- 222.16253858 152.9
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