CID 44571369

E-caffeic acid-t-butyl ester

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(C)(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C13H16O4/c1-13(2,3)17-12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,14-15H,1-3H3/b7-5+
InChIKey
XPTOEJIWXDVJRT-FNORWQNLSA-N
Compound name
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

236.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.6
[M+Na]+ 259.09408 160.1
[M-H]- 235.09758 153.9
[M+NH4]+ 254.13868 169.6
[M+K]+ 275.06802 157.5
[M+H-H2O]+ 219.10212 147.6
[M+HCOO]- 281.10306 171.6
[M+CH3COO]- 295.11871 186.2
[M+Na-2H]- 257.07953 156.1
[M]+ 236.10431 154.1
[M]- 236.10541 154.1
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