CID 53212004

898808-65-6

Structural Information

Molecular Formula
C10H10ClNO3S2
SMILES
CC1CC(=O)NC2=C(S1)C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C10H10ClNO3S2/c1-6-4-10(13)12-8-5-7(17(11,14)15)2-3-9(8)16-6/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKey
KOQPZJTYPVPIHW-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.97906 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.98634 158.4
[M+Na]+ 313.96828 165.8
[M-H]- 289.97178 160.9
[M+NH4]+ 309.01288 173.4
[M+K]+ 329.94222 164.9
[M+H-H2O]+ 273.97632 153.8
[M+HCOO]- 335.97726 161.2
[M+CH3COO]- 349.99291 193.5
[M+Na-2H]- 311.95373 159.9
[M]+ 290.97851 157.3
[M]- 290.97961 157.3
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.