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]+ 231.06990 148.8
[M+Na]+ 253.05184 159.8
[M-H]- 229.05534 151.4
[M+NH4]+ 248.09644 165.6
[M+K]+ 269.02578 158.6
[M+H-H2O]+ 213.05988 140.4
[M+HCOO]- 275.06082 162.9
[M+CH3COO]- 289.07647 160.8
[M+Na-2H]- 251.03729 153.8
[M]+ 230.06207 149.8
[M]- 230.06317 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.