CID 65844

Timelotem

Structural Information

Molecular Formula
C17H18FN3S
SMILES
CN1CCN2C(C1)CN=C(C3=C2C=C(C=C3)F)C4=CC=CS4
InChI
InChI=1S/C17H18FN3S/c1-20-6-7-21-13(11-20)10-19-17(16-3-2-8-22-16)14-5-4-12(18)9-15(14)21/h2-5,8-9,13H,6-7,10-11H2,1H3
InChIKey
ICHHTOMWWAMJQP-UHFFFAOYSA-N
Compound name
10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

315.12054 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12782 171.9
[M+Na]+ 338.10976 180.2
[M-H]- 314.11326 176.3
[M+NH4]+ 333.15436 186.3
[M+K]+ 354.08370 177.3
[M+H-H2O]+ 298.11780 162.6
[M+HCOO]- 360.11874 181.6
[M+CH3COO]- 374.13439 181.4
[M+Na-2H]- 336.09521 171.6
[M]+ 315.11999 167.9
[M]- 315.12109 167.9
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