CID 5223213

3,4-(methylenedioxy)phenyl isocyanate

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

714
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 127.3
[M+Na]+ 186.01617 136.8
[M-H]- 162.01967 134.9
[M+NH4]+ 181.06077 148.7
[M+K]+ 201.99011 137.7
[M+H-H2O]+ 146.02421 122.2
[M+HCOO]- 208.02515 153.2
[M+CH3COO]- 222.04080 178.5
[M+Na-2H]- 184.00162 137.8
[M]+ 163.02640 130.6
[M]- 163.02750 130.6
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