CID 3070686

Brn 4531108

Structural Information

Molecular Formula
C17H14BrNO3
SMILES
CC(C1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C17H14BrNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKey
LDBQWHBCNQUGTJ-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.01572 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02300 175.6
[M+Na]+ 382.00494 185.3
[M-H]- 358.00844 183.4
[M+NH4]+ 377.04954 189.5
[M+K]+ 397.97888 174.9
[M+H-H2O]+ 342.01298 173.7
[M+HCOO]- 404.01392 190.0
[M+CH3COO]- 418.02957 187.6
[M+Na-2H]- 379.99039 180.5
[M]+ 359.01517 194.3
[M]- 359.01627 194.3
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.