CID 4868376

2-chloro-1-(2-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)ethan-1-one

Structural Information

Molecular Formula
C12H14ClNOS
SMILES
CC1CCN(C2=CC=CC=C2S1)C(=O)CCl
InChI
InChI=1S/C12H14ClNOS/c1-9-6-7-14(12(15)8-13)10-4-2-3-5-11(10)16-9/h2-5,9H,6-8H2,1H3
InChIKey
MFYHLMUCVPLQCC-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.04846 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05574 150.4
[M+Na]+ 278.03768 157.2
[M-H]- 254.04118 154.2
[M+NH4]+ 273.08228 167.6
[M+K]+ 294.01162 157.1
[M+H-H2O]+ 238.04572 144.9
[M+HCOO]- 300.04666 159.3
[M+CH3COO]- 314.06231 161.5
[M+Na-2H]- 276.02313 152.1
[M]+ 255.04791 149.4
[M]- 255.04901 149.4
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

patents stripe