CID 15932354

71217-46-4

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1OC2=C(O1)C=C(C=C2)CN=C=O
InChI
InChI=1S/C9H7NO3/c11-5-10-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
InChIKey
RIUNOJGBBOBVDE-UHFFFAOYSA-N
Compound name
5-(isocyanatomethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

177.04259 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.2
[M+Na]+ 200.03181 141.2
[M-H]- 176.03531 139.6
[M+NH4]+ 195.07641 153.0
[M+K]+ 216.00575 141.9
[M+H-H2O]+ 160.03985 126.8
[M+HCOO]- 222.04079 157.7
[M+CH3COO]- 236.05644 181.5
[M+Na-2H]- 198.01726 142.1
[M]+ 177.04204 135.8
[M]- 177.04314 135.8
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