CID 52585

Md3wbyowne

Structural Information

Molecular Formula
C20H24Cl2N2O2
SMILES
CC(CN1CC2=C(C=CC3=C2C=CC4=C3CN(CO4)CC(C)Cl)OC1)Cl
InChI
InChI=1S/C20H24Cl2N2O2/c1-13(21)7-23-9-17-15-3-6-20-18(10-24(12-26-20)8-14(2)22)16(15)4-5-19(17)25-11-23/h3-6,13-14H,7-12H2,1-2H3
InChIKey
ZRJNKRBITXKBNC-UHFFFAOYSA-N
Compound name
3,9-bis(2-chloropropyl)-2,4,8,10-tetrahydro-[1,3]benzoxazino[6,5-f][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1215 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12878 191.8
[M+Na]+ 417.11072 198.4
[M-H]- 393.11422 194.0
[M+NH4]+ 412.15532 201.9
[M+K]+ 433.08466 194.1
[M+H-H2O]+ 377.11876 182.6
[M+HCOO]- 439.11970 190.1
[M+CH3COO]- 453.13535 199.1
[M+Na-2H]- 415.09617 193.4
[M]+ 394.12095 194.5
[M]- 394.12205 194.5
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.