CID 1916712

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

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)/b13-8+
InChIKey
XXTGKIRVFYJOKQ-MDWZMJQESA-N
Compound name
(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 170.3
[M+Na]+ 334.06860 175.2
[M-H]- 310.07210 177.5
[M+NH4]+ 329.11320 183.0
[M+K]+ 350.04254 174.1
[M+H-H2O]+ 294.07664 163.2
[M+HCOO]- 356.07758 188.9
[M+CH3COO]- 370.09323 202.7
[M+Na-2H]- 332.05405 173.6
[M]+ 311.07883 170.6
[M]- 311.07993 170.6
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.