CID 381209

Nsc667543

Structural Information

Molecular Formula
C16H22N2O5S
SMILES
CCC1=C(N(C(=S)C(=C1C)C#N)C2C(C(C(C(O2)CO)O)O)O)C
InChI
InChI=1S/C16H22N2O5S/c1-4-9-7(2)10(5-17)16(24)18(8(9)3)15-14(22)13(21)12(20)11(6-19)23-15/h11-15,19-22H,4,6H2,1-3H3
InChIKey
LWMRDYATFIGRPF-UHFFFAOYSA-N
Compound name
5-ethyl-4,6-dimethyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12494 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13222 181.7
[M+Na]+ 377.11416 191.7
[M-H]- 353.11766 183.1
[M+NH4]+ 372.15876 190.1
[M+K]+ 393.08810 187.6
[M+H-H2O]+ 337.12220 169.3
[M+HCOO]- 399.12314 186.6
[M+CH3COO]- 413.13879 218.4
[M+Na-2H]- 375.09961 177.1
[M]+ 354.12439 178.1
[M]- 354.12549 178.1
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.