CID 3087428

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

Structural Information

Molecular Formula
C18H14N2O2S
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)C3=CSC(=N3)CC4=CC=CC=C4
InChI
InChI=1S/C18H14N2O2S/c21-17-10-22-16-7-6-13(9-14(16)19-17)15-11-23-18(20-15)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,19,21)
InChIKey
BPEVIOYUCRIREL-UHFFFAOYSA-N
Compound name
6-(2-benzyl-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

322.0776 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08488 172.1
[M+Na]+ 345.06682 181.2
[M-H]- 321.07032 179.8
[M+NH4]+ 340.11142 184.9
[M+K]+ 361.04076 175.4
[M+H-H2O]+ 305.07486 163.9
[M+HCOO]- 367.07580 185.4
[M+CH3COO]- 381.09145 182.8
[M+Na-2H]- 343.05227 174.0
[M]+ 322.07705 172.4
[M]- 322.07815 172.4
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.