CID 127880

Rl 236

Structural Information

Molecular Formula
C21H22ClN5S
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)N(C(=C2)SCCN(C)C)C4=CC=CC=C4
InChI
InChI=1S/C21H22ClN5S/c1-15-23-24-20-14-21(28-12-11-25(2)3)27(17-7-5-4-6-8-17)19-13-16(22)9-10-18(19)26(15)20/h4-10,13-14H,11-12H2,1-3H3
InChIKey
SEHDRNYESKPGDH-UHFFFAOYSA-N
Compound name
2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.12845 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13573 197.5
[M+Na]+ 434.11767 211.5
[M+NH4]+ 429.16227 205.1
[M+K]+ 450.09161 203.3
[M-H]- 410.12117 201.8
[M+Na-2H]- 432.10312 203.8
[M]+ 411.12790 201.7
[M]- 411.12900 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.