CID 5715288

49711-55-9

Structural Information

Molecular Formula
C11H7NO4
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C11H7NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H,13,14)/b8-3+
InChIKey
LJKHUTHWDPAAIA-FPYGCLRLSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

217.0375 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.044776 147.0
[M+Na]+ 240.026718 157.1
[M-H]- 216.030224 150.5
[M+NH4]+ 235.071323 162.9
[M+K]+ 256.000658 154.5
[M+H-H2O]+ 200.034760 135.0
[M+HCOO]- 262.035701 162.8
[M+CH3COO]- 276.051351 194.9
[M+Na-2H]- 238.012166 151.6
[M]+ 217.03695142 143.2
[M]- 217.03804858 143.2
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