CID 19616538

96220-14-3

Structural Information

Molecular Formula
C10H7NO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CC#N
InChI
InChI=1S/C10H7NO3/c11-4-3-8(12)7-1-2-9-10(5-7)14-6-13-9/h1-2,5H,3,6H2
InChIKey
WSZFLWZOMWQGPD-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

189.04259 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.049866 137.3
[M+Na]+ 212.031808 148.3
[M-H]- 188.035314 142.0
[M+NH4]+ 207.076413 155.0
[M+K]+ 228.005748 146.2
[M+H-H2O]+ 172.039850 125.2
[M+HCOO]- 234.040791 155.3
[M+CH3COO]- 248.056441 193.0
[M+Na-2H]- 210.017256 144.1
[M]+ 189.04204142 134.8
[M]- 189.04313858 134.8
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