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]+ 295.985146 148.1
[M+Na]+ 317.967088 161.6
[M-H]- 293.970594 154.5
[M+NH4]+ 313.011693 167.6
[M+K]+ 333.941028 153.4
[M+H-H2O]+ 277.975130 148.0
[M+HCOO]- 339.976071 160.8
[M+CH3COO]- 353.991721 162.2
[M+Na-2H]- 315.952536 153.7
[M]+ 294.97732142 165.6
[M]- 294.97841858 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.