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]+ 176.070596 138.7
[M+Na]+ 198.052538 149.1
[M-H]- 174.056044 142.0
[M+NH4]+ 193.097143 156.2
[M+K]+ 214.026478 141.6
[M+H-H2O]+ 158.060580 131.2
[M+HCOO]- 220.061521 156.3
[M+CH3COO]- 234.077171 182.6
[M+Na-2H]- 196.037986 147.5
[M]+ 175.06277142 132.8
[M]- 175.06386858 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.