CID 12840

6-nitropiperonal

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

821
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 134.9
[M+Na]+ 218.00599 143.5
[M-H]- 194.00949 141.3
[M+NH4]+ 213.05059 153.6
[M+K]+ 233.97993 140.3
[M+H-H2O]+ 178.01403 134.5
[M+HCOO]- 240.01497 158.9
[M+CH3COO]- 254.03062 175.3
[M+Na-2H]- 215.99144 145.3
[M]+ 195.01622 136.9
[M]- 195.01732 136.9
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