CID 3066661

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

Structural Information

Molecular Formula
C11H10ClN3S
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)SCC2
InChI
InChI=1S/C11H10ClN3S/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
BERYZQQEYVLTSX-UHFFFAOYSA-N
Compound name
8-chloro-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

251.0284 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03568 151.2
[M+Na]+ 274.01762 162.8
[M-H]- 250.02112 154.5
[M+NH4]+ 269.06222 169.4
[M+K]+ 289.99156 160.8
[M+H-H2O]+ 234.02566 143.8
[M+HCOO]- 296.02660 160.7
[M+CH3COO]- 310.04225 163.3
[M+Na-2H]- 272.00307 154.4
[M]+ 251.02785 152.3
[M]- 251.02895 152.3
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.