CID 3087436

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

Structural Information

Molecular Formula
C17H12ClN3O2S
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H12ClN3O2S/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
UWHPZZVJMHGOCN-UHFFFAOYSA-N
Compound name
6-[2-(4-chloroanilino)-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

357.03387 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04115 178.4
[M+Na]+ 380.02309 188.3
[M-H]- 356.02659 186.3
[M+NH4]+ 375.06769 190.5
[M+K]+ 395.99703 181.5
[M+H-H2O]+ 340.03113 170.6
[M+HCOO]- 402.03207 188.2
[M+CH3COO]- 416.04772 188.8
[M+Na-2H]- 378.00854 180.5
[M]+ 357.03332 180.3
[M]- 357.03442 180.3
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.