CID 43655

8-hydroxyloxapine

Structural Information

Molecular Formula
C18H18ClN3O2
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
InChIKey
VNJRIWXLPIYFGI-UHFFFAOYSA-N
Compound name
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

87
Patents

343.10876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.116036 180.2
[M+Na]+ 366.097978 189.8
[M-H]- 342.101484 184.8
[M+NH4]+ 361.142583 190.3
[M+K]+ 382.071918 188.0
[M+H-H2O]+ 326.106020 169.8
[M+HCOO]- 388.106961 187.9
[M+CH3COO]- 402.122611 189.3
[M+Na-2H]- 364.083426 184.5
[M]+ 343.10821142 178.0
[M]- 343.10930858 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe