CID 9999062

Tcv-295

Structural Information

Molecular Formula
C15H12BrClN2O2
SMILES
CC1(N=C(C2=CC(=C(C=C2O1)Cl)Br)C3=CC=CC=[N+]3[O-])C
InChI
InChI=1S/C15H12BrClN2O2/c1-15(2)18-14(12-5-3-4-6-19(12)20)9-7-10(16)11(17)8-13(9)21-15/h3-8H,1-2H3
InChIKey
YUEQBWZPZJXBHY-UHFFFAOYSA-N
Compound name
6-bromo-7-chloro-2,2-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

365.97708 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.98436 173.8
[M+Na]+ 388.96630 187.4
[M-H]- 364.96980 181.1
[M+NH4]+ 384.01090 189.5
[M+K]+ 404.94024 171.1
[M+H-H2O]+ 348.97434 176.9
[M+HCOO]- 410.97528 185.2
[M+CH3COO]- 424.99093 201.1
[M+Na-2H]- 386.95175 183.1
[M]+ 365.97653 194.8
[M]- 365.97763 194.8
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