CID 92130860

1427365-61-4

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC1=CC2=C(C=C1C#N)OCO2
InChI
InChI=1S/C9H7NO3/c1-11-7-3-9-8(12-5-13-9)2-6(7)4-10/h2-3H,5H2,1H3
InChIKey
QHTDWXKQLLDGGY-UHFFFAOYSA-N
Compound name
6-methoxy-1,3-benzodioxole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04259 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 131.0
[M+Na]+ 200.031808 143.2
[M-H]- 176.035314 136.2
[M+NH4]+ 195.076413 149.6
[M+K]+ 216.005748 141.7
[M+H-H2O]+ 160.039850 119.4
[M+HCOO]- 222.040791 150.2
[M+CH3COO]- 236.056441 191.2
[M+Na-2H]- 198.017256 139.1
[M]+ 177.04204142 129.9
[M]- 177.04313858 129.9
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

No patent data available for this compound.