CID 1988981

6-(2-chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1=CC2=C(C=C1C(=O)CCl)OC(=O)N2
InChI
InChI=1S/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)
InChIKey
KOOWFDRPKXUCRF-UHFFFAOYSA-N
Compound name
6-(2-chloroacetyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

93
Patents

211.00362 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 137.9
[M+Na]+ 233.99284 150.1
[M-H]- 209.99634 141.5
[M+NH4]+ 229.03744 157.4
[M+K]+ 249.96678 146.3
[M+H-H2O]+ 194.00088 133.0
[M+HCOO]- 256.00182 156.2
[M+CH3COO]- 270.01747 180.0
[M+Na-2H]- 231.97829 144.9
[M]+ 211.00307 143.1
[M]- 211.00417 143.1
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