CID 11217797

2-nitropiperonal

Structural Information

Molecular Formula
C8H5NO5
SMILES
C1OC2=C(O1)C(=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO5/c10-3-5-1-2-6-8(14-4-13-6)7(5)9(11)12/h1-3H,4H2
InChIKey
KCWXFIYBVUTOGD-UHFFFAOYSA-N
Compound name
4-nitro-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

333
Patents

195.01677 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02405 134.4
[M+Na]+ 218.00599 147.2
[M+NH4]+ 213.05059 142.3
[M+K]+ 233.97993 147.4
[M-H]- 194.00949 139.3
[M+Na-2H]- 215.99144 138.1
[M]+ 195.01622 137.4
[M]- 195.01732 137.4
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