CID 3066656

Brn 5027583

Structural Information

Molecular Formula
C11H11N3S
SMILES
CC1=NN=C2N1C3=CC=CC=C3SCC2
InChI
InChI=1S/C11H11N3S/c1-8-12-13-11-6-7-15-10-5-3-2-4-9(10)14(8)11/h2-5H,6-7H2,1H3
InChIKey
LLIXCRFYMATTKF-UHFFFAOYSA-N
Compound name
1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.06737 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.074646 145.5
[M+Na]+ 240.056588 155.1
[M-H]- 216.060094 148.8
[M+NH4]+ 235.101193 163.8
[M+K]+ 256.030528 154.2
[M+H-H2O]+ 200.064630 138.2
[M+HCOO]- 262.065571 159.4
[M+CH3COO]- 276.081221 157.6
[M+Na-2H]- 238.042036 149.7
[M]+ 217.06682142 144.7
[M]- 217.06791858 144.7
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.