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 178.6
[M+Na]+ 346.13485 185.5
[M-H]- 322.13835 183.7
[M+NH4]+ 341.17945 192.4
[M+K]+ 362.10879 181.9
[M+H-H2O]+ 306.14289 169.6
[M+HCOO]- 368.14383 188.8
[M+CH3COO]- 382.15948 187.5
[M+Na-2H]- 344.12030 178.4
[M]+ 323.14508 175.0
[M]- 323.14618 175.0
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.