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

66
Patents

191.05824 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.06552 137.1
[M+Na]+ 214.04746 145.6
[M-H]- 190.05096 144.3
[M+NH4]+ 209.09206 157.3
[M+K]+ 230.02140 146.0
[M+H-H2O]+ 174.05550 131.5
[M+HCOO]- 236.05644 162.2
[M+CH3COO]- 250.07209 184.6
[M+Na-2H]- 212.03291 146.4
[M]+ 191.05769 141.0
[M]- 191.05879 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