CID 137311

Kc 5944

Structural Information

Molecular Formula
C17H19N3S
SMILES
CN1CCN2C(C1)CN=C(C3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C17H19N3S/c1-19-8-9-20-13(12-19)11-18-17(16-7-4-10-21-16)14-5-2-3-6-15(14)20/h2-7,10,13H,8-9,11-12H2,1H3
InChIKey
XQBGBAIMRUCERS-UHFFFAOYSA-N
Compound name
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

1
References

5
Patents

297.12997 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13725 170.5
[M+Na]+ 320.11919 178.0
[M-H]- 296.12269 175.9
[M+NH4]+ 315.16379 185.4
[M+K]+ 336.09313 175.4
[M+H-H2O]+ 280.12723 161.9
[M+HCOO]- 342.12817 181.2
[M+CH3COO]- 356.14382 180.2
[M+Na-2H]- 318.10464 171.2
[M]+ 297.12942 166.9
[M]- 297.13052 166.9
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