CID 785868

Methylenedioxybenzoyl ethyl paba

Structural Information

Molecular Formula
C17H15NO5
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)
InChIKey
MNAPLMLDXHLQRT-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

313.09503 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10231 170.9
[M+Na]+ 336.08425 177.2
[M-H]- 312.08775 179.8
[M+NH4]+ 331.12885 184.8
[M+K]+ 352.05819 177.1
[M+H-H2O]+ 296.09229 163.6
[M+HCOO]- 358.09323 191.9
[M+CH3COO]- 372.10888 205.9
[M+Na-2H]- 334.06970 175.1
[M]+ 313.09448 174.8
[M]- 313.09558 174.8
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