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]+ 183.020736 133.2
[M+Na]+ 205.002678 145.0
[M-H]- 181.006184 139.2
[M+NH4]+ 200.047283 156.3
[M+K]+ 220.976618 142.0
[M+H-H2O]+ 165.010720 129.6
[M+HCOO]- 227.011661 152.1
[M+CH3COO]- 241.027311 179.5
[M+Na-2H]- 202.988126 139.5
[M]+ 182.01291142 137.1
[M]- 182.01400858 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.