CID 1032811

Brn 4561998

Structural Information

Molecular Formula
C18H15ClN4S
SMILES
CSCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C18H15ClN4S/c1-24-11-17-22-21-16-10-20-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)23(16)17/h2-9H,10-11H2,1H3
InChIKey
GAXJQSWXWFQSNG-UHFFFAOYSA-N
Compound name
8-chloro-1-(methylsulfanylmethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

354.0706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07788 182.0
[M+Na]+ 377.05982 194.3
[M-H]- 353.06332 187.1
[M+NH4]+ 372.10442 194.9
[M+K]+ 393.03376 190.1
[M+H-H2O]+ 337.06786 172.0
[M+HCOO]- 399.06880 190.8
[M+CH3COO]- 413.08445 192.1
[M+Na-2H]- 375.04527 184.0
[M]+ 354.07005 185.2
[M]- 354.07115 185.2
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

patents stripe