CID 385422

Nsc676602

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
CC1=CC(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C
InChI
InChI=1S/C14H18N2O5S/c1-6-3-7(2)16(14(22)8(6)4-15)13-12(20)11(19)10(18)9(5-17)21-13/h3,9-13,17-20H,5H2,1-2H3
InChIKey
WCKWVCKPENJQDR-UHFFFAOYSA-N
Compound name
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

326.09363 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10091 174.4
[M+Na]+ 349.08285 184.6
[M-H]- 325.08635 175.9
[M+NH4]+ 344.12745 183.7
[M+K]+ 365.05679 180.7
[M+H-H2O]+ 309.09089 162.1
[M+HCOO]- 371.09183 180.0
[M+CH3COO]- 385.10748 211.8
[M+Na-2H]- 347.06830 171.2
[M]+ 326.09308 169.8
[M]- 326.09418 169.8
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.