CID 4418606

5-(2-isocyanatoethyl)-2h-1,3-benzodioxole

Structural Information

Molecular Formula
C10H9NO3
SMILES
C1OC2=C(O1)C=C(C=C2)CCN=C=O
InChI
InChI=1S/C10H9NO3/c12-6-11-4-3-8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
InChIKey
PMNWWZBYKGUQPZ-UHFFFAOYSA-N
Compound name
5-(2-isocyanatoethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

191.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.065516 137.1
[M+Na]+ 214.047458 145.6
[M-H]- 190.050964 144.3
[M+NH4]+ 209.092063 157.3
[M+K]+ 230.021398 146.0
[M+H-H2O]+ 174.055500 131.5
[M+HCOO]- 236.056441 162.2
[M+CH3COO]- 250.072091 184.6
[M+Na-2H]- 212.032906 146.4
[M]+ 191.05769142 141.0
[M]- 191.05878858 141.0
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

patents stripe