CID 388034

Nsc682464

Structural Information

Molecular Formula
C12H15ClF4N2OS
SMILES
CN1CCN(CC1)C2=C(C3(C(C2(F)F)(F)F)OCCS3)Cl
InChI
InChI=1S/C12H15ClF4N2OS/c1-18-2-4-19(5-3-18)9-8(13)11(20-6-7-21-11)12(16,17)10(9,14)15/h2-7H2,1H3
InChIKey
MHRMAHXWWOASEL-UHFFFAOYSA-N
Compound name
1-(6-chloro-8,8,9,9-tetrafluoro-1-oxa-4-thiaspiro[4.4]non-6-en-7-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05298 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06026 162.7
[M+Na]+ 369.04220 173.8
[M-H]- 345.04570 164.8
[M+NH4]+ 364.08680 183.6
[M+K]+ 385.01614 169.7
[M+H-H2O]+ 329.05024 155.1
[M+HCOO]- 391.05118 165.8
[M+CH3COO]- 405.06683 173.4
[M+Na-2H]- 367.02765 160.6
[M]+ 346.05243 158.9
[M]- 346.05353 158.9
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.