CID 3058326

9-chloro-3-allyl-7-phenyl-1,2,3,4,4a,5-hexahydropyrazino(1,2-a)(1,4)benzodiazepine 2hcl

Structural Information

Molecular Formula
C21H22ClN3
SMILES
C=CCN1CCN2C(C1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H22ClN3/c1-2-10-24-11-12-25-18(15-24)14-23-21(16-6-4-3-5-7-16)19-13-17(22)8-9-20(19)25/h2-9,13,18H,1,10-12,14-15H2
InChIKey
KDIOICLBMZNWGX-UHFFFAOYSA-N
Compound name
9-chloro-7-phenyl-3-prop-2-enyl-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

2
Patents

351.15024 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.157516 185.5
[M+Na]+ 374.139458 193.7
[M-H]- 350.142964 189.6
[M+NH4]+ 369.184063 196.7
[M+K]+ 390.113398 188.7
[M+H-H2O]+ 334.147500 174.3
[M+HCOO]- 396.148441 194.3
[M+CH3COO]- 410.164091 193.7
[M+Na-2H]- 372.124906 188.8
[M]+ 351.14969142 181.5
[M]- 351.15078858 181.5
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.