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 172.7
[M+Na]+ 329.08312 183.7
[M-H]- 305.08662 178.2
[M+NH4]+ 324.12772 186.4
[M+K]+ 345.05706 180.4
[M+H-H2O]+ 289.09116 163.4
[M+HCOO]- 351.09210 186.3
[M+CH3COO]- 365.10775 183.4
[M+Na-2H]- 327.06857 176.2
[M]+ 306.09335 173.6
[M]- 306.09445 173.6
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.