CID 3064638

105138-47-4

Structural Information

Molecular Formula
C19H21N3S
SMILES
C=CCN1CCN2C(C1)CN=C(C3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C19H21N3S/c1-2-9-21-10-11-22-15(14-21)13-20-19(18-8-5-12-23-18)16-6-3-4-7-17(16)22/h2-8,12,15H,1,9-11,13-14H2
InChIKey
PIADNCVBKSROLI-UHFFFAOYSA-N
Compound name
3-prop-2-enyl-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

0
References

0
Patents

323.14563 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15291 178.1
[M+Na]+ 346.13485 189.8
[M+NH4]+ 341.17945 186.4
[M+K]+ 362.10879 182.0
[M-H]- 322.13835 181.7
[M+Na-2H]- 344.12030 183.2
[M]+ 323.14508 181.3
[M]- 323.14618 181.3
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.