CID 16228015

7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

Structural Information

Molecular Formula
C10H12ClNS
SMILES
CC1CCNC2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C10H12ClNS/c1-7-4-5-12-9-6-8(11)2-3-10(9)13-7/h2-3,6-7,12H,4-5H2,1H3
InChIKey
AXBYTSPCCHOVFT-UHFFFAOYSA-N
Compound name
7-chloro-2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.0379 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04518 140.1
[M+Na]+ 236.02712 147.4
[M-H]- 212.03062 142.8
[M+NH4]+ 231.07172 158.4
[M+K]+ 252.00106 146.4
[M+H-H2O]+ 196.03516 135.2
[M+HCOO]- 258.03610 148.8
[M+CH3COO]- 272.05175 151.6
[M+Na-2H]- 234.01257 143.3
[M]+ 213.03735 136.6
[M]- 213.03845 136.6
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.