CID 6510082

6-bromo-4-oximino-1-propionyl-1,2,3,4-tetrahydroquinoline

Structural Information

Molecular Formula
C12H13BrN2O2
SMILES
CCC(=O)N1CC/C(=N/O)/C2=C1C=CC(=C2)Br
InChI
InChI=1S/C12H13BrN2O2/c1-2-12(16)15-6-5-10(14-17)9-7-8(13)3-4-11(9)15/h3-4,7,17H,2,5-6H2,1H3/b14-10-
InChIKey
NXXUQBZRZORLTJ-UVTDQMKNSA-N
Compound name
1-[(4Z)-6-bromo-4-hydroxyimino-2,3-dihydroquinolin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

296.01605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02333 157.1
[M+Na]+ 319.00527 167.5
[M-H]- 295.00877 162.6
[M+NH4]+ 314.04987 175.8
[M+K]+ 334.97921 155.9
[M+H-H2O]+ 279.01331 155.9
[M+HCOO]- 341.01425 174.7
[M+CH3COO]- 355.02990 200.7
[M+Na-2H]- 316.99072 163.0
[M]+ 296.01550 174.2
[M]- 296.01660 174.2
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