CID 3025275

Brn 2577270

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC1=C(C=CC(=C1C)C(=O)OCC)O
InChI
InChI=1S/C12H16O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h6-7,13H,4-5H2,1-3H3
InChIKey
VRFGYUJCWQTRBE-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-4-hydroxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.0
[M+Na]+ 231.09916 158.4
[M+NH4]+ 226.14376 153.4
[M+K]+ 247.07310 152.8
[M-H]- 207.10266 147.0
[M+Na-2H]- 229.08461 151.0
[M]+ 208.10939 148.0
[M]- 208.11049 148.0
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

No patent data available for this compound.