CID 3071553

Brn 4807375

Structural Information

Molecular Formula
C11H10N4S
SMILES
CSC1=NC2=CC=CC=C2N3C=NN=C3C1
InChI
InChI=1S/C11H10N4S/c1-16-11-6-10-14-12-7-15(10)9-5-3-2-4-8(9)13-11/h2-5,7H,6H2,1H3
InChIKey
KAKVNPSKRCCFMD-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-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

230.06262 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.069896 148.8
[M+Na]+ 253.051838 159.8
[M-H]- 229.055344 151.4
[M+NH4]+ 248.096443 165.6
[M+K]+ 269.025778 158.6
[M+H-H2O]+ 213.059880 140.4
[M+HCOO]- 275.060821 162.9
[M+CH3COO]- 289.076471 160.8
[M+Na-2H]- 251.037286 153.8
[M]+ 230.06207142 149.8
[M]- 230.06316858 149.8
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.