CID 1032812

85677-79-8

Structural Information

Molecular Formula
C18H14Cl2N4S
SMILES
CSCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H14Cl2N4S/c1-25-10-17-23-22-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)24(16)17/h2-8H,9-10H2,1H3
InChIKey
QNEZWXSZZOHQDA-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-(methylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.03162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03890 186.4
[M+Na]+ 411.02084 200.2
[M-H]- 387.02434 190.8
[M+NH4]+ 406.06544 198.7
[M+K]+ 426.99478 195.7
[M+H-H2O]+ 371.02888 176.0
[M+HCOO]- 433.02982 190.4
[M+CH3COO]- 447.04547 196.1
[M+Na-2H]- 409.00629 187.2
[M]+ 388.03107 190.8
[M]- 388.03217 190.8
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