CID 449773

165459-70-1

Structural Information

Molecular Formula
C8H5NO2
SMILES
[C-]#[N+]C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C8H5NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4H,5H2
InChIKey
WUKXVUFHYLHUEA-UHFFFAOYSA-N
Compound name
5-isocyano-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

147.03203 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.039306 130.0
[M+Na]+ 170.021248 141.2
[M-H]- 146.024754 133.7
[M+NH4]+ 165.065853 148.5
[M+K]+ 185.995188 134.2
[M+H-H2O]+ 130.029290 122.9
[M+HCOO]- 192.030231 148.3
[M+CH3COO]- 206.045881 177.2
[M+Na-2H]- 168.006696 139.8
[M]+ 147.03148142 123.5
[M]- 147.03257858 123.5
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