CID 11701494

327026-91-5

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 144.7
[M+Na]+ 264.99865 159.3
[M+NH4]+ 260.04325 152.5
[M+K]+ 280.97259 156.4
[M-H]- 241.00215 148.3
[M+Na-2H]- 262.98410 148.7
[M]+ 242.00888 147.9
[M]- 242.00998 147.9
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