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 179.5
[M+Na]+ 407.97712 187.7
[M-H]- 383.98062 184.0
[M+NH4]+ 403.02172 197.3
[M+K]+ 423.95106 182.4
[M+H-H2O]+ 367.98516 177.6
[M+HCOO]- 429.98610 180.0
[M+CH3COO]- 444.00175 214.5
[M+Na-2H]- 405.96257 181.5
[M]+ 384.98735 186.8
[M]- 384.98845 186.8
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.