CID 6034

Ethopabate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC
InChI
InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)
InChIKey
GOVWOKSKFSBNGD-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-2-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

38
References

439
Patents

237.10011 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.5
[M+Na]+ 260.08933 158.6
[M-H]- 236.09283 155.4
[M+NH4]+ 255.13393 169.1
[M+K]+ 276.06327 157.9
[M+H-H2O]+ 220.09737 144.9
[M+HCOO]- 282.09831 175.4
[M+CH3COO]- 296.11396 194.5
[M+Na-2H]- 258.07478 154.6
[M]+ 237.09956 155.5
[M]- 237.10066 155.5
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