CID 129835015

20895-50-5

Structural Information

Molecular Formula
C9H7ClO2
SMILES
CC1=CC2=C(C=C1Cl)C(=O)CO2
InChI
InChI=1S/C9H7ClO2/c1-5-2-9-6(3-7(5)10)8(11)4-12-9/h2-3H,4H2,1H3
InChIKey
XPSMFUKWHWJPBI-UHFFFAOYSA-N
Compound name
5-chloro-6-methyl-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.01346 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02074 133.2
[M+Na]+ 205.00268 145.0
[M-H]- 181.00618 139.2
[M+NH4]+ 200.04728 156.3
[M+K]+ 220.97662 142.0
[M+H-H2O]+ 165.01072 129.6
[M+HCOO]- 227.01166 152.1
[M+CH3COO]- 241.02731 179.5
[M+Na-2H]- 202.98813 139.5
[M]+ 182.01291 137.1
[M]- 182.01401 137.1
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

No patent data available for this compound.