CID 3070688

Brn 4533986

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
COC(=O)CC1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)Cl)OC2
InChI
InChI=1S/C17H14ClNO3/c1-21-17(20)8-11-2-4-12(5-3-11)15-10-22-16-7-6-13(18)9-14(16)19-15/h2-7,9H,8,10H2,1H3
InChIKey
WHVIZFUEHCUPHP-UHFFFAOYSA-N
Compound name
methyl 2-[4-(6-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06622 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.073496 170.2
[M+Na]+ 338.055438 179.4
[M-H]- 314.058944 177.0
[M+NH4]+ 333.100043 183.8
[M+K]+ 354.029378 175.3
[M+H-H2O]+ 298.063480 161.8
[M+HCOO]- 360.064421 184.8
[M+CH3COO]- 374.080071 181.7
[M+Na-2H]- 336.040886 175.6
[M]+ 315.06567142 175.0
[M]- 315.06676858 175.0
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.