CID 3714169

5-chlorobenzo[d]isoxazol-3-ol

Structural Information

Molecular Formula
C7H4ClNO2
SMILES
C1=CC2=C(C=C1Cl)C(=O)NO2
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
InChIKey
WIZWHBRFTCYPDN-UHFFFAOYSA-N
Compound name
5-chloro-1,2-benzoxazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

73
Patents

168.99306 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.000336 126.3
[M+Na]+ 191.982278 139.5
[M-H]- 167.985784 130.0
[M+NH4]+ 187.026883 147.8
[M+K]+ 207.956218 135.8
[M+H-H2O]+ 151.990320 121.8
[M+HCOO]- 213.991261 145.8
[M+CH3COO]- 228.006911 141.8
[M+Na-2H]- 189.967726 135.6
[M]+ 168.99251142 130.6
[M]- 168.99360858 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

literature stripe

Patent stripe

patents stripe