CID 120000

28657-75-2

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)C1=CC2=C(C=C1N)OCO2
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
InChIKey
DWTHYSZSRJOMSC-UHFFFAOYSA-N
Compound name
1-(6-amino-1,3-benzodioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

225
Patents

179.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.4
[M+Na]+ 202.047458 144.2
[M-H]- 178.050964 141.3
[M+NH4]+ 197.092063 155.3
[M+K]+ 218.021398 144.6
[M+H-H2O]+ 162.055500 130.4
[M+HCOO]- 224.056441 157.4
[M+CH3COO]- 238.072091 182.0
[M+Na-2H]- 200.032906 141.8
[M]+ 179.05769142 136.7
[M]- 179.05878858 136.7
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