CID 458366

Maybridge3_004680

Structural Information

Molecular Formula

C₁₇H₁₃NO₅

SMILES

C1OC2=C(O1)C=C(C=C2)C=C(C(=O)O)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C17H13NO5/c19-16(12-4-2-1-3-5-12)18-13(17(20)21)8-11-6-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)(H,20,21)

InChIKey

XXTGKIRVFYJOKQ-UHFFFAOYSA-N

Compound name

2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 311.07938 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.086656	170.3
[M+Na]+	334.068598	175.2
[M-H]-	310.072104	177.5
[M+NH4]+	329.113203	183.0
[M+K]+	350.042538	174.1
[M+H-H2O]+	294.076640	163.2
[M+HCOO]-	356.077581	188.9
[M+CH3COO]-	370.093231	202.7
[M+Na-2H]-	332.054046	173.6
[M]+	311.07883142	170.6
[M]-	311.07992858	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe