CID 5375839

5-(2-nitro-propenyl)-benzo(1,3)dioxole

Structural Information

Molecular Formula
C10H9NO4
SMILES
C/C(=C\C1=CC2=C(C=C1)OCO2)/[N+](=O)[O-]
InChI
InChI=1S/C10H9NO4/c1-7(11(12)13)4-8-2-3-9-10(5-8)15-6-14-9/h2-5H,6H2,1H3/b7-4+
InChIKey
CCEVJKZHAJJQJR-QPJJXVBHSA-N
Compound name
5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

68
Patents

207.05316 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.060436 142.8
[M+Na]+ 230.042378 149.6
[M-H]- 206.045884 148.6
[M+NH4]+ 225.086983 160.9
[M+K]+ 246.016318 145.9
[M+H-H2O]+ 190.050420 142.1
[M+HCOO]- 252.051361 165.0
[M+CH3COO]- 266.067011 178.2
[M+Na-2H]- 228.027826 151.3
[M]+ 207.05261142 143.0
[M]- 207.05370858 143.0
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