CID 3043277

Brn 1136300

Structural Information

Molecular Formula
C17H18ClNO2
SMILES
COC1=CC=CC2=C1OCN(C2)CCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H18ClNO2/c1-20-16-4-2-3-14-11-19(12-21-17(14)16)10-9-13-5-7-15(18)8-6-13/h2-8H,9-12H2,1H3
InChIKey
BQDJBHDBKDNKDY-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenyl)ethyl]-8-methoxy-2,4-dihydro-1,3-benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.1026 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10988 169.6
[M+Na]+ 326.09182 177.8
[M-H]- 302.09532 175.8
[M+NH4]+ 321.13642 183.8
[M+K]+ 342.06576 173.3
[M+H-H2O]+ 286.09986 161.0
[M+HCOO]- 348.10080 183.3
[M+CH3COO]- 362.11645 180.7
[M+Na-2H]- 324.07727 175.0
[M]+ 303.10205 172.8
[M]- 303.10315 172.8
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

patents stripe