CID 4342112

N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoacetamide

Structural Information

Molecular Formula
C11H10N2O3
SMILES
C1OC2=C(O1)C=C(C=C2)CNC(=O)CC#N
InChI
InChI=1S/C11H10N2O3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3,6-7H2,(H,13,14)
InChIKey
PUFRJEPXMFFFFK-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

218.06914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.076416 146.9
[M+Na]+ 241.058358 156.4
[M-H]- 217.061864 151.2
[M+NH4]+ 236.102963 163.1
[M+K]+ 257.032298 154.3
[M+H-H2O]+ 201.066400 134.0
[M+HCOO]- 263.067341 165.3
[M+CH3COO]- 277.082991 199.6
[M+Na-2H]- 239.043806 153.3
[M]+ 218.06859142 143.9
[M]- 218.06968858 143.9
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

patents stripe