CID 83481738

5-(2-isocyanoethyl)-1,3-dioxaindane

Structural Information

Molecular Formula
C10H9NO2
SMILES
[C-]#[N+]CCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H9NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6H,4-5,7H2
InChIKey
SAMHUUJLHQROGB-UHFFFAOYSA-N
Compound name
5-(2-isocyanoethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.06332 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 138.7
[M+Na]+ 198.05254 149.1
[M-H]- 174.05604 142.0
[M+NH4]+ 193.09714 156.2
[M+K]+ 214.02648 141.6
[M+H-H2O]+ 158.06058 131.2
[M+HCOO]- 220.06152 156.3
[M+CH3COO]- 234.07717 182.6
[M+Na-2H]- 196.03799 147.5
[M]+ 175.06277 132.8
[M]- 175.06387 132.8
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

No patent data available for this compound.