CID 6446793

Pyrocatechol, 4-(tert-butylcarbonylvinyl)-

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C13H16O3/c1-13(2,3)12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,14-15H,1-3H3/b7-5+
InChIKey
AESAELLIDNODSF-FNORWQNLSA-N
Compound name
(E)-1-(3,4-dihydroxyphenyl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.117216 149.3
[M+Na]+ 243.099158 156.8
[M-H]- 219.102664 150.6
[M+NH4]+ 238.143763 166.9
[M+K]+ 259.073098 153.6
[M+H-H2O]+ 203.107200 144.5
[M+HCOO]- 265.108141 168.1
[M+CH3COO]- 279.123791 184.7
[M+Na-2H]- 241.084606 152.7
[M]+ 220.10939142 149.4
[M]- 220.11048858 149.4
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