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]+ 307.101176 172.7
[M+Na]+ 329.083118 183.7
[M-H]- 305.086624 178.2
[M+NH4]+ 324.127723 186.4
[M+K]+ 345.057058 180.4
[M+H-H2O]+ 289.091160 163.4
[M+HCOO]- 351.092101 186.3
[M+CH3COO]- 365.107751 183.4
[M+Na-2H]- 327.068566 176.2
[M]+ 306.09335142 173.6
[M]- 306.09444858 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.