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]+ 180.084146 135.0
[M+Na]+ 202.066088 140.2
[M-H]- 178.069594 137.6
[M+NH4]+ 197.110693 153.4
[M+K]+ 218.040028 140.5
[M+H-H2O]+ 162.074130 129.9
[M+HCOO]- 224.075071 147.9
[M+CH3COO]- 238.090721 146.4
[M+Na-2H]- 200.051536 139.1
[M]+ 179.07632142 129.4
[M]- 179.07741858 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.