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]+ 324.152906 178.6
[M+Na]+ 346.134848 185.5
[M-H]- 322.138354 183.7
[M+NH4]+ 341.179453 192.4
[M+K]+ 362.108788 181.9
[M+H-H2O]+ 306.142890 169.6
[M+HCOO]- 368.143831 188.8
[M+CH3COO]- 382.159481 187.5
[M+Na-2H]- 344.120296 178.4
[M]+ 323.14508142 175.0
[M]- 323.14617858 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.