CID 43614637

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C11H9NO3
SMILES
C1COC2=C(C=CC=C2O1)C(=O)CC#N
InChI
InChI=1S/C11H9NO3/c12-5-4-9(13)8-2-1-3-10-11(8)15-7-6-14-10/h1-3H,4,6-7H2
InChIKey
DOTZGDJJMFXCHD-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 140.4
[M+Na]+ 226.047458 150.2
[M-H]- 202.050964 144.9
[M+NH4]+ 221.092063 155.9
[M+K]+ 242.021398 148.2
[M+H-H2O]+ 186.055500 127.7
[M+HCOO]- 248.056441 156.3
[M+CH3COO]- 262.072091 196.1
[M+Na-2H]- 224.032906 148.1
[M]+ 203.05769142 136.4
[M]- 203.05878858 136.4
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

No patent data available for this compound.