CID 3087442

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

Structural Information

Molecular Formula
C18H14BrN3O2S
SMILES
CN1C(=O)COC2=C1C=C(C=C2)C3=CSC(=N3)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C18H14BrN3O2S/c1-22-15-8-11(2-7-16(15)24-9-17(22)23)14-10-25-18(21-14)20-13-5-3-12(19)4-6-13/h2-8,10H,9H2,1H3,(H,20,21)
InChIKey
DSUFMCZGQFDRQX-UHFFFAOYSA-N
Compound name
6-[2-(4-bromoanilino)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.99902 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.00630 180.6
[M+Na]+ 437.98824 193.1
[M-H]- 413.99174 192.3
[M+NH4]+ 433.03284 194.5
[M+K]+ 453.96218 181.1
[M+H-H2O]+ 397.99628 179.1
[M+HCOO]- 459.99722 194.3
[M+CH3COO]- 474.01287 193.3
[M+Na-2H]- 435.97369 184.0
[M]+ 414.99847 201.4
[M]- 414.99957 201.4
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.