CID 3070683

Brn 4547113

Structural Information

Molecular Formula
C19H18ClNO3
SMILES
CCOC(=O)C(C)C1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H18ClNO3/c1-3-23-19(22)12(2)14-6-9-18-16(10-14)21-17(11-24-18)13-4-7-15(20)8-5-13/h4-10,12H,3,11H2,1-2H3
InChIKey
DCJFFSZTRFMEAT-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.09753 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10481 179.1
[M+Na]+ 366.08675 187.1
[M-H]- 342.09025 185.6
[M+NH4]+ 361.13135 191.5
[M+K]+ 382.06069 183.1
[M+H-H2O]+ 326.09479 170.5
[M+HCOO]- 388.09573 192.0
[M+CH3COO]- 402.11138 211.2
[M+Na-2H]- 364.07220 182.3
[M]+ 343.09698 184.0
[M]- 343.09808 184.0
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.