CID 3087437

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

Structural Information

Molecular Formula
C17H12BrN3O2S
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C17H12BrN3O2S/c18-11-2-4-12(5-3-11)19-17-21-14(9-24-17)10-1-6-15-13(7-10)20-16(22)8-23-15/h1-7,9H,8H2,(H,19,21)(H,20,22)
InChIKey
WVUQCNPLXGLSFY-UHFFFAOYSA-N
Compound name
6-[2-(4-bromoanilino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.98337 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.99065 175.0
[M+Na]+ 423.97259 186.9
[M-H]- 399.97609 185.3
[M+NH4]+ 419.01719 188.7
[M+K]+ 439.94653 174.2
[M+H-H2O]+ 383.98063 174.0
[M+HCOO]- 445.98157 187.8
[M+CH3COO]- 459.99722 187.4
[M+Na-2H]- 421.95804 179.4
[M]+ 400.98282 193.6
[M]- 400.98392 193.6
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

No patent data available for this compound.