CID 165367354

403848-30-6

Structural Information

Molecular Formula
C12H16ClNO5S3
SMILES
CCN([C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)Cl)C)C(=O)C
InChI
InChI=1S/C12H16ClNO5S3/c1-4-14(8(3)15)10-5-7(2)21(16,17)12-9(10)6-11(20-12)22(13,18)19/h6-7,10H,4-5H2,1-3H3/t7-,10-/m0/s1
InChIKey
UQKNTDOUGNFSHG-XVKPBYJWSA-N
Compound name
(4S,6S)-4-[acetyl(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.9879 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.99518 184.6
[M+Na]+ 407.97712 191.3
[M+NH4]+ 403.02172 191.9
[M+K]+ 423.95106 182.5
[M-H]- 383.98062 183.6
[M+Na-2H]- 405.96257 186.2
[M]+ 384.98735 186.7
[M]- 384.98845 186.7
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.