CID 55565

Brn 4518548

Structural Information

Molecular Formula
C16H12BrNO3
SMILES
C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H12BrNO3/c17-12-4-2-11(3-5-12)14-9-21-15-6-1-10(8-16(19)20)7-13(15)18-14/h1-7H,8-9H2,(H,19,20)
InChIKey
HEYXZIDKZTWGGT-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.00006 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00734 170.9
[M+Na]+ 367.98928 181.3
[M-H]- 343.99278 178.8
[M+NH4]+ 363.03388 185.4
[M+K]+ 383.96322 170.6
[M+H-H2O]+ 327.99732 169.0
[M+HCOO]- 389.99826 186.5
[M+CH3COO]- 404.01391 183.4
[M+Na-2H]- 365.97473 177.4
[M]+ 344.99951 189.8
[M]- 345.00061 189.8
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.