CID 1716293

Brn 4601886

Structural Information

Molecular Formula
C21H21Cl2N5S
SMILES
CN(C)CCSCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H21Cl2N5S/c1-27(2)9-10-29-13-20-26-25-19-12-24-21(15-5-3-4-6-17(15)23)16-11-14(22)7-8-18(16)28(19)20/h3-8,11H,9-10,12-13H2,1-2H3
InChIKey
MJHJZMVBSGYNDO-UHFFFAOYSA-N
Compound name
2-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methylsulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.08948 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09676 201.8
[M+Na]+ 468.07870 213.6
[M-H]- 444.08220 207.2
[M+NH4]+ 463.12330 212.3
[M+K]+ 484.05264 210.0
[M+H-H2O]+ 428.08674 190.4
[M+HCOO]- 490.08768 206.4
[M+CH3COO]- 504.10333 210.4
[M+Na-2H]- 466.06415 201.7
[M]+ 445.08893 207.9
[M]- 445.09003 207.9
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

patents stripe