CID 2733

Chlorzoxazone

Structural Information

Molecular Formula
C7H4ClNO2
SMILES
C1=CC2=C(C=C1Cl)NC(=O)O2
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
TZFWDZFKRBELIQ-UHFFFAOYSA-N
Compound name
5-chloro-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

727
References

12656
Patents

168.99306 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.00034 126.3
[M+Na]+ 191.98228 139.5
[M-H]- 167.98578 130.0
[M+NH4]+ 187.02688 147.8
[M+K]+ 207.95622 135.8
[M+H-H2O]+ 151.99032 121.8
[M+HCOO]- 213.99126 145.8
[M+CH3COO]- 228.00691 141.8
[M+Na-2H]- 189.96773 135.6
[M]+ 168.99251 130.6
[M]- 168.99361 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.