CID 11701494

(2r)-6-chloro-2-methyl-8-nitro-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C9H7ClN2O4
SMILES
C[C@@H]1C(=O)NC2=C(O1)C(=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H7ClN2O4/c1-4-9(13)11-6-2-5(10)3-7(12(14)15)8(6)16-4/h2-4H,1H3,(H,11,13)/t4-/m1/s1
InChIKey
CRTCJHAKHGAYMI-SCSAIBSYSA-N
Compound name
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

242.00943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.01671 146.4
[M+Na]+ 264.99865 155.4
[M-H]- 241.00215 149.2
[M+NH4]+ 260.04325 161.9
[M+K]+ 280.97259 148.4
[M+H-H2O]+ 225.00669 145.6
[M+HCOO]- 287.00763 161.2
[M+CH3COO]- 301.02328 182.6
[M+Na-2H]- 262.98410 154.3
[M]+ 242.00888 146.1
[M]- 242.00998 146.1
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

patents stripe