CID 3070047

Brn 4600307

Structural Information

Molecular Formula
C24H18Cl2N4S
SMILES
CC1=CC=C(C=C1)SCC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C24H18Cl2N4S/c1-15-6-9-17(10-7-15)31-14-23-29-28-22-13-27-24(18-4-2-3-5-20(18)26)19-12-16(25)8-11-21(19)30(22)23/h2-12H,13-14H2,1H3
InChIKey
JJKZPGKNMIQKAY-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-[(4-methylphenyl)sulfanylmethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.06293 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.07021 209.7
[M+Na]+ 487.05215 223.3
[M-H]- 463.05565 216.8
[M+NH4]+ 482.09675 218.9
[M+K]+ 503.02609 217.5
[M+H-H2O]+ 447.06019 198.0
[M+HCOO]- 509.06113 213.1
[M+CH3COO]- 523.07678 218.0
[M+Na-2H]- 485.03760 208.9
[M]+ 464.06238 214.2
[M]- 464.06348 214.2
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