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]+ 344.11604 180.2
[M+Na]+ 366.09798 189.8
[M-H]- 342.10148 184.8
[M+NH4]+ 361.14258 190.3
[M+K]+ 382.07192 188.0
[M+H-H2O]+ 326.10602 169.8
[M+HCOO]- 388.10696 187.9
[M+CH3COO]- 402.12261 189.3
[M+Na-2H]- 364.08343 184.5
[M]+ 343.10821 178.0
[M]- 343.10931 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.