CID 495765

Nsc667544

Structural Information

Molecular Formula
C15H20N2O5S
SMILES
CC1=C(N(C(=S)C(=C1C)C#N)[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)C
InChI
InChI=1S/C15H20N2O5S/c1-6-7(2)9(4-16)15(23)17(8(6)3)14-13(21)12(20)11(19)10(5-18)22-14/h10-14,18-21H,5H2,1-3H3/t10-,11-,12-,13-,14-/m1/s1
InChIKey
YPBDQSZHKUKVPU-DHGKCCLASA-N
Compound name
4,5,6-trimethyl-2-sulfanylidene-1-[(2R,3R,4R,5S,6R)-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

340.10928 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11656 178.1
[M+Na]+ 363.09850 188.5
[M-H]- 339.10200 179.7
[M+NH4]+ 358.14310 187.0
[M+K]+ 379.07244 184.6
[M+H-H2O]+ 323.10654 165.8
[M+HCOO]- 385.10748 183.3
[M+CH3COO]- 399.12313 215.8
[M+Na-2H]- 361.08395 173.9
[M]+ 340.10873 174.2
[M]- 340.10983 174.2
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.