CID 3064640

105138-51-0

Structural Information

Molecular Formula
C21H27N3S
SMILES
CC(C)CCN1CCN2C(C1)CN=C(C3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C21H27N3S/c1-16(2)9-10-23-11-12-24-17(15-23)14-22-21(20-8-5-13-25-20)18-6-3-4-7-19(18)24/h3-8,13,16-17H,9-12,14-15H2,1-2H3
InChIKey
RYVPAFNMGBYLRJ-UHFFFAOYSA-N
Compound name
3-(3-methylbutyl)-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

353.19257 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19985 186.4
[M+Na]+ 376.18179 191.8
[M-H]- 352.18529 191.2
[M+NH4]+ 371.22639 199.0
[M+K]+ 392.15573 189.0
[M+H-H2O]+ 336.18983 177.3
[M+HCOO]- 398.19077 194.8
[M+CH3COO]- 412.20642 194.3
[M+Na-2H]- 374.16724 184.5
[M]+ 353.19202 183.5
[M]- 353.19312 183.5
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.