CID 673160

Ethyl vanillin isobutyrate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C
InChI
InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
InChIKey
BTCQMCOBMIXUCG-UHFFFAOYSA-N
Compound name
(2-ethoxy-4-formylphenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

696
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 151.0
[M+Na]+ 259.09408 158.6
[M-H]- 235.09758 154.9
[M+NH4]+ 254.13868 169.1
[M+K]+ 275.06802 157.7
[M+H-H2O]+ 219.10212 144.9
[M+HCOO]- 281.10306 173.7
[M+CH3COO]- 295.11871 193.1
[M+Na-2H]- 257.07953 153.5
[M]+ 236.10431 156.3
[M]- 236.10541 156.3
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