CID 11816602

88709-17-5

Structural Information

Molecular Formula
C12H16O3
SMILES
CCOC1=C(C=CC(=C1)C)C(=O)OCC
InChI
InChI=1S/C12H16O3/c1-4-14-11-8-9(3)6-7-10(11)12(13)15-5-2/h6-8H,4-5H2,1-3H3
InChIKey
PQLJVFJXXWBUPR-UHFFFAOYSA-N
Compound name
ethyl 2-ethoxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

208.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 145.0
[M+Na]+ 231.09916 153.0
[M-H]- 207.10266 149.0
[M+NH4]+ 226.14376 164.4
[M+K]+ 247.07310 152.0
[M+H-H2O]+ 191.10720 139.1
[M+HCOO]- 253.10814 168.5
[M+CH3COO]- 267.12379 188.0
[M+Na-2H]- 229.08461 149.1
[M]+ 208.10939 149.8
[M]- 208.11049 149.8
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