CID 4961774

851398-61-3

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1COC2=C(O1)C=C(C=C2Cl)C=O
InChI
InChI=1S/C9H7ClO3/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-5H,1-2H2
InChIKey
QNMGAQWLVFYMGX-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

198.00838 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 135.6
[M+Na]+ 220.99760 145.4
[M-H]- 197.00110 141.6
[M+NH4]+ 216.04220 154.4
[M+K]+ 236.97154 144.3
[M+H-H2O]+ 181.00564 130.8
[M+HCOO]- 243.00658 151.6
[M+CH3COO]- 257.02223 181.0
[M+Na-2H]- 218.98305 145.0
[M]+ 198.00783 139.2
[M]- 198.00893 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe