CID 22139026

Schembl1093600

Structural Information

Molecular Formula
C12H15BrN2O3
SMILES
CC(C)(C)OC(=O)N1CCOC2=C1N=CC(=C2)Br
InChI
InChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-8(13)7-14-10(9)15/h6-7H,4-5H2,1-3H3
InChIKey
RIQLATNMUITFBX-UHFFFAOYSA-N
Compound name
tert-butyl 7-bromo-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

314.0266 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.03388 163.5
[M+Na]+ 337.01582 174.1
[M-H]- 313.01932 168.4
[M+NH4]+ 332.06042 179.4
[M+K]+ 352.98976 165.2
[M+H-H2O]+ 297.02386 162.5
[M+HCOO]- 359.02480 176.7
[M+CH3COO]- 373.04045 200.1
[M+Na-2H]- 335.00127 171.1
[M]+ 314.02605 183.6
[M]- 314.02715 183.6
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