CID 3087447

2h-1,4-benzoxazin-3(4h)-one, 6-(2-((4-bromophenyl)amino)-4-thiazolyl)-4-ethyl-

Structural Information

Molecular Formula
C19H16BrN3O2S
SMILES
CCN1C(=O)COC2=C1C=C(C=C2)C3=CSC(=N3)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C19H16BrN3O2S/c1-2-23-16-9-12(3-8-17(16)25-10-18(23)24)15-11-26-19(22-15)21-14-6-4-13(20)5-7-14/h3-9,11H,2,10H2,1H3,(H,21,22)
InChIKey
SSBAPPSNKLTBHM-UHFFFAOYSA-N
Compound name
6-[2-(4-bromoanilino)-1,3-thiazol-4-yl]-4-ethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.01465 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.02193 184.8
[M+Na]+ 452.00387 197.0
[M-H]- 428.00737 196.3
[M+NH4]+ 447.04847 198.3
[M+K]+ 467.97781 184.7
[M+H-H2O]+ 412.01191 183.2
[M+HCOO]- 474.01285 198.3
[M+CH3COO]- 488.02850 197.2
[M+Na-2H]- 449.98932 187.8
[M]+ 429.01410 205.9
[M]- 429.01520 205.9
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

No patent data available for this compound.