CID 5223213

69922-28-7

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1OC2=C(O1)C=C(C=C2)N=C=O
InChI
InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
InChIKey
GTTXYMVUACJZRG-UHFFFAOYSA-N
Compound name
5-isocyanato-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

706
Patents

163.02695 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03423 129.4
[M+Na]+ 186.01617 141.7
[M+NH4]+ 181.06077 138.1
[M+K]+ 201.99011 138.2
[M-H]- 162.01967 134.3
[M+Na-2H]- 184.00162 134.6
[M]+ 163.02640 132.4
[M]- 163.02750 132.4
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

patents stripe