CID 122164013

1955515-45-3

Structural Information

Molecular Formula
C9H10ClNO3S2
SMILES
CC(=O)N1CCC2=C(C1)C=C(S2)S(=O)(=O)Cl
InChI
InChI=1S/C9H10ClNO3S2/c1-6(12)11-3-2-8-7(5-11)4-9(15-8)16(10,13)14/h4H,2-3,5H2,1H3
InChIKey
WNRFERWQHZQFDT-UHFFFAOYSA-N
Compound name
5-acetyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.97906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.986336 157.7
[M+Na]+ 301.968278 167.6
[M-H]- 277.971784 161.3
[M+NH4]+ 297.012883 177.1
[M+K]+ 317.942218 163.0
[M+H-H2O]+ 261.976320 154.3
[M+HCOO]- 323.977261 162.3
[M+CH3COO]- 337.992911 190.8
[M+Na-2H]- 299.953726 158.2
[M]+ 278.97851142 162.0
[M]- 278.97960858 162.0
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.