CID 85765

14737-08-7

Structural Information

Molecular Formula
C8H7ClO3
SMILES
C1C=C(CC2C1C(=O)OC2=O)Cl
InChI
InChI=1S/C8H7ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2
InChIKey
BXROLDVQUZEYDH-UHFFFAOYSA-N
Compound name
5-chloro-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

186.00838 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01566 133.7
[M+Na]+ 208.99760 143.9
[M-H]- 185.00110 139.1
[M+NH4]+ 204.04220 156.2
[M+K]+ 224.97154 141.5
[M+H-H2O]+ 169.00564 130.2
[M+HCOO]- 231.00658 150.3
[M+CH3COO]- 245.02223 178.5
[M+Na-2H]- 206.98305 138.7
[M]+ 186.00783 135.1
[M]- 186.00893 135.1
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