CID 3064636

105138-46-3

Structural Information

Molecular Formula
C18H21N3S
SMILES
CCN1CCN2C(C1)CN=C(C3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C18H21N3S/c1-2-20-9-10-21-14(13-20)12-19-18(17-8-5-11-22-17)15-6-3-4-7-16(15)21/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKey
NZWYIPUOOBSVPP-UHFFFAOYSA-N
Compound name
3-ethyl-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

1
Patents

311.14563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 174.6
[M+Na]+ 334.13485 181.7
[M-H]- 310.13835 179.8
[M+NH4]+ 329.17945 188.9
[M+K]+ 350.10879 178.8
[M+H-H2O]+ 294.14289 165.8
[M+HCOO]- 356.14383 185.0
[M+CH3COO]- 370.15948 183.9
[M+Na-2H]- 332.12030 174.9
[M]+ 311.14508 171.3
[M]- 311.14618 171.3
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

patents stripe