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]+ 204.06552 140.4
[M+Na]+ 226.04746 150.2
[M-H]- 202.05096 144.9
[M+NH4]+ 221.09206 155.9
[M+K]+ 242.02140 148.2
[M+H-H2O]+ 186.05550 127.7
[M+HCOO]- 248.05644 156.3
[M+CH3COO]- 262.07209 196.1
[M+Na-2H]- 224.03291 148.1
[M]+ 203.05769 136.4
[M]- 203.05879 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.