CID 140014

6-chloropiperonal

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)Cl
InChI
InChI=1S/C8H5ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKey
VRNADRCOROWLJC-UHFFFAOYSA-N
Compound name
6-chloro-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

192
Patents

183.99272 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.999996 132.1
[M+Na]+ 206.981938 143.3
[M-H]- 182.985444 138.5
[M+NH4]+ 202.026543 153.4
[M+K]+ 222.955878 142.1
[M+H-H2O]+ 166.989980 128.5
[M+HCOO]- 228.990921 150.5
[M+CH3COO]- 243.006571 177.5
[M+Na-2H]- 204.967386 140.5
[M]+ 183.99217142 137.4
[M]- 183.99326858 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