CID 98688

N-(2h-1,3-benzodioxol-5-yl)acetamide

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)NC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
InChIKey
CGLCDOZYDURWIG-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

186
Patents

179.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 134.9
[M+Na]+ 202.047458 142.9
[M-H]- 178.050964 141.0
[M+NH4]+ 197.092063 154.9
[M+K]+ 218.021398 143.7
[M+H-H2O]+ 162.055500 129.7
[M+HCOO]- 224.056441 157.7
[M+CH3COO]- 238.072091 180.7
[M+Na-2H]- 200.032906 143.1
[M]+ 179.05769142 136.8
[M]- 179.05878858 136.8
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