CID 6434600

Isopropyl ferulate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

236.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.1
[M+Na]+ 259.09408 159.3
[M-H]- 235.09758 154.6
[M+NH4]+ 254.13868 169.5
[M+K]+ 275.06802 157.5
[M+H-H2O]+ 219.10212 146.2
[M+HCOO]- 281.10306 173.2
[M+CH3COO]- 295.11871 189.9
[M+Na-2H]- 257.07953 153.9
[M]+ 236.10431 155.4
[M]- 236.10541 155.4
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