CID 2735447

2,3-dihydro-1,4-benzodioxin-2-carbonyl chloride

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1C(OC2=CC=CC=C2O1)C(=O)Cl
InChI
InChI=1S/C9H7ClO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2
InChIKey
UPCGTFBXZKCPOT-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

198.00838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.015656 135.8
[M+Na]+ 220.997598 144.4
[M-H]- 197.001104 141.5
[M+NH4]+ 216.042203 154.3
[M+K]+ 236.971538 143.8
[M+H-H2O]+ 181.005640 131.0
[M+HCOO]- 243.006581 150.8
[M+CH3COO]- 257.022231 180.7
[M+Na-2H]- 218.983046 144.7
[M]+ 198.00783142 138.4
[M]- 198.00892858 138.4
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