CID 467120

3-(3,5-difluorophenyl)-1-(6,7,8,9-tetrahydro-5h-cyclohepta[[?]]imidazo[[?]]thiazol-3-yl)propan-1-ol

Structural Information

Molecular Formula
C19H20F2N2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC(=CC(=C4)F)F)O
InChI
InChI=1S/C19H20F2N2OS/c20-13-8-12(9-14(21)10-13)6-7-17(24)16-11-22-19-23(16)15-4-2-1-3-5-18(15)25-19/h8-11,17,24H,1-7H2
InChIKey
ZMBXIBXLCOFINL-UHFFFAOYSA-N
Compound name
3-(3,5-difluorophenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12643 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13371 180.8
[M+Na]+ 385.11565 189.0
[M-H]- 361.11915 185.2
[M+NH4]+ 380.16025 195.9
[M+K]+ 401.08959 186.0
[M+H-H2O]+ 345.12369 173.0
[M+HCOO]- 407.12463 191.6
[M+CH3COO]- 421.14028 190.2
[M+Na-2H]- 383.10110 177.4
[M]+ 362.12588 179.0
[M]- 362.12698 179.0
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.