CID 1716291

Brn 4601998

Structural Information

Molecular Formula
C24H18Cl2N4S
SMILES
C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CSCC5=CC=CC=C5
InChI
InChI=1S/C24H18Cl2N4S/c25-17-10-11-21-19(12-17)24(18-8-4-5-9-20(18)26)27-13-22-28-29-23(30(21)22)15-31-14-16-6-2-1-3-7-16/h1-12H,13-15H2
InChIKey
VQEGPALUOXMZCL-UHFFFAOYSA-N
Compound name
1-(benzylsulfanylmethyl)-8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

464.06293 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.07021 208.6
[M+Na]+ 487.05215 221.4
[M-H]- 463.05565 215.3
[M+NH4]+ 482.09675 217.5
[M+K]+ 503.02609 215.5
[M+H-H2O]+ 447.06019 196.7
[M+HCOO]- 509.06113 212.1
[M+CH3COO]- 523.07678 216.6
[M+Na-2H]- 485.03760 208.6
[M]+ 464.06238 212.7
[M]- 464.06348 212.7
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