CID 3008085

8-chloro-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
C1C(=O)N(C2=C(O1)C(=CC=C2)Cl)O
InChI
InChI=1S/C8H6ClNO3/c9-5-2-1-3-6-8(5)13-4-7(11)10(6)12/h1-3,12H,4H2
InChIKey
WSYPKJIPQMYNKZ-UHFFFAOYSA-N
Compound name
8-chloro-4-hydroxy-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

199.00362 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01090 135.1
[M+Na]+ 221.99284 145.7
[M-H]- 197.99634 138.1
[M+NH4]+ 217.03744 153.4
[M+K]+ 237.96678 142.9
[M+H-H2O]+ 182.00088 129.9
[M+HCOO]- 244.00182 149.5
[M+CH3COO]- 258.01747 179.2
[M+Na-2H]- 219.97829 143.0
[M]+ 199.00307 136.7
[M]- 199.00417 136.7
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