CID 385436

Nsc676617

Structural Information

Molecular Formula
C16H20N2O5S
SMILES
C1CCC2=C(C1)C=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C16H20N2O5S/c17-6-9-5-8-3-1-2-4-10(8)18(16(9)24)15-14(22)13(21)12(20)11(7-19)23-15/h5,11-15,19-22H,1-4,7H2
InChIKey
QWACLMFLANEADU-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.10928 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11656 181.1
[M+Na]+ 375.09850 189.9
[M-H]- 351.10200 182.1
[M+NH4]+ 370.14310 189.9
[M+K]+ 391.07244 184.2
[M+H-H2O]+ 335.10654 168.8
[M+HCOO]- 397.10748 183.5
[M+CH3COO]- 411.12313 214.8
[M+Na-2H]- 373.08395 179.4
[M]+ 352.10873 173.6
[M]- 352.10983 173.6
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.