CID 3066657

1,2,4-triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-8-bromo-1-methyl-

Structural Information

Molecular Formula
C11H10BrN3S
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Br)SCC2
InChI
InChI=1S/C11H10BrN3S/c1-7-13-14-11-4-5-16-10-6-8(12)2-3-9(10)15(7)11/h2-3,6H,4-5H2,1H3
InChIKey
IGNAOHWIZBYUBG-UHFFFAOYSA-N
Compound name
8-bromo-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

294.97787 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.98515 148.1
[M+Na]+ 317.96709 161.6
[M-H]- 293.97059 154.5
[M+NH4]+ 313.01169 167.6
[M+K]+ 333.94103 153.4
[M+H-H2O]+ 277.97513 148.0
[M+HCOO]- 339.97607 160.8
[M+CH3COO]- 353.99172 162.2
[M+Na-2H]- 315.95254 153.7
[M]+ 294.97732 165.6
[M]- 294.97842 165.6
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.