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

14
Patents

218.06914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 146.9
[M+Na]+ 241.05836 156.4
[M-H]- 217.06186 151.2
[M+NH4]+ 236.10296 163.1
[M+K]+ 257.03230 154.3
[M+H-H2O]+ 201.06640 134.0
[M+HCOO]- 263.06734 165.3
[M+CH3COO]- 277.08299 199.6
[M+Na-2H]- 239.04381 153.3
[M]+ 218.06859 143.9
[M]- 218.06969 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