CID 62862

Oxaflumazine disuccinate

Structural Information

Molecular Formula
C26H32F3N3O2S
SMILES
C1COC(OC1)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F
InChI
InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2
InChIKey
GXCXYCOOYDMQOK-UHFFFAOYSA-N
Compound name
10-[3-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

507.21674 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.22402 219.7
[M+Na]+ 530.20596 228.9
[M+NH4]+ 525.25056 224.5
[M+K]+ 546.17990 219.9
[M-H]- 506.20946 222.4
[M+Na-2H]- 528.19141 221.1
[M]+ 507.21619 222.0
[M]- 507.21729 222.0
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