CID 539829

Vanillin isobutyrate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
InChI
InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKey
BGKAKRUFBSTALK-UHFFFAOYSA-N
Compound name
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1344
Patents

222.0892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.3
[M+Na]+ 245.07842 154.3
[M-H]- 221.08192 150.3
[M+NH4]+ 240.12302 164.9
[M+K]+ 261.05236 153.7
[M+H-H2O]+ 205.08646 140.3
[M+HCOO]- 267.08740 169.2
[M+CH3COO]- 281.10305 190.1
[M+Na-2H]- 243.06387 149.2
[M]+ 222.08865 151.2
[M]- 222.08975 151.2
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