CID 4962054

852389-10-7

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1COC2=C(O1)C=C(C=C2Cl)C#N
InChI
InChI=1S/C9H6ClNO2/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-4H,1-2H2
InChIKey
CEFHZQNIGUDOMB-UHFFFAOYSA-N
Compound name
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

195.00871 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 135.1
[M+Na]+ 217.99793 147.4
[M-H]- 194.00143 140.0
[M+NH4]+ 213.04253 152.3
[M+K]+ 233.97187 143.8
[M+H-H2O]+ 178.00597 123.8
[M+HCOO]- 240.00691 148.1
[M+CH3COO]- 254.02256 147.9
[M+Na-2H]- 215.98338 143.9
[M]+ 195.00816 132.6
[M]- 195.00926 132.6
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

No patent data available for this compound.