CID 3071570

Brn 4816477

Structural Information

Molecular Formula
C17H14N4S
SMILES
CSC1=NC2=CC=CC=C2N3C(=NN=C3C4=CC=CC=C4)C1
InChI
InChI=1S/C17H14N4S/c1-22-16-11-15-19-20-17(12-7-3-2-4-8-12)21(15)14-10-6-5-9-13(14)18-16/h2-10H,11H2,1H3
InChIKey
OOJFAKVWPFTWEW-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10118 171.3
[M+Na]+ 329.08312 185.8
[M+NH4]+ 324.12772 179.6
[M+K]+ 345.05706 178.1
[M-H]- 305.08662 175.1
[M+Na-2H]- 327.06857 178.9
[M]+ 306.09335 175.2
[M]- 306.09445 175.2
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

No patent data available for this compound.