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]+ 352.15752 185.5
[M+Na]+ 374.13946 193.7
[M-H]- 350.14296 189.6
[M+NH4]+ 369.18406 196.7
[M+K]+ 390.11340 188.7
[M+H-H2O]+ 334.14750 174.3
[M+HCOO]- 396.14844 194.3
[M+CH3COO]- 410.16409 193.7
[M+Na-2H]- 372.12491 188.8
[M]+ 351.14969 181.5
[M]- 351.15079 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.