CID 6446793

4-(tert-butylcarbonylvinyl)pyrocatechol

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]+ 221.11722 149.3
[M+Na]+ 243.09916 156.8
[M-H]- 219.10266 150.6
[M+NH4]+ 238.14376 166.9
[M+K]+ 259.07310 153.6
[M+H-H2O]+ 203.10720 144.5
[M+HCOO]- 265.10814 168.1
[M+CH3COO]- 279.12379 184.7
[M+Na-2H]- 241.08461 152.7
[M]+ 220.10939 149.4
[M]- 220.11049 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