CID 385437

Nsc676618

Structural Information

Molecular Formula
C15H18N2O5S
SMILES
C1CC2=C(C1)N(C(=S)C(=C2)C#N)C3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C15H18N2O5S/c16-5-8-4-7-2-1-3-9(7)17(15(8)23)14-13(21)12(20)11(19)10(6-18)22-14/h4,10-14,18-21H,1-3,6H2
InChIKey
MGQJPZMYRGPJRK-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09363 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10091 178.4
[M+Na]+ 361.08285 188.6
[M-H]- 337.08635 180.1
[M+NH4]+ 356.12745 189.6
[M+K]+ 377.05679 182.8
[M+H-H2O]+ 321.09089 167.1
[M+HCOO]- 383.09183 183.1
[M+CH3COO]- 397.10748 211.4
[M+Na-2H]- 359.06830 175.6
[M]+ 338.09308 172.7
[M]- 338.09418 172.7
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.