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 198.5
[M+Na]+ 434.11767 209.5
[M-H]- 410.12117 204.8
[M+NH4]+ 429.16227 209.7
[M+K]+ 450.09161 206.3
[M+H-H2O]+ 394.12571 187.6
[M+HCOO]- 456.12665 207.7
[M+CH3COO]- 470.14230 207.6
[M+Na-2H]- 432.10312 198.8
[M]+ 411.12790 203.7
[M]- 411.12900 203.7
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.