CID 75469820

8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

Structural Information

Molecular Formula
C10H13NS
SMILES
CC1=CC2=C(C=C1)NCCCS2
InChI
InChI=1S/C10H13NS/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,11H,2,5-6H2,1H3
InChIKey
CYZUZKUAVHWEHR-UHFFFAOYSA-N
Compound name
8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.07687 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.08415 135.0
[M+Na]+ 202.06609 140.2
[M-H]- 178.06959 137.6
[M+NH4]+ 197.11069 153.4
[M+K]+ 218.04003 140.5
[M+H-H2O]+ 162.07413 129.9
[M+HCOO]- 224.07507 147.9
[M+CH3COO]- 238.09072 146.4
[M+Na-2H]- 200.05154 139.1
[M]+ 179.07632 129.4
[M]- 179.07742 129.4
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.