CID 5274357

D-arabinitol, 1-c-[5-(aminothioxomethyl)-3-pyridinyl]-1,4-anhydro-, (1s)-

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
C1=C(C=NC=C1C(=S)N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C11H14N2O4S/c12-11(18)6-1-5(2-13-3-6)10-9(16)8(15)7(4-14)17-10/h1-3,7-10,14-16H,4H2,(H2,12,18)/t7-,8-,9+,10+/m1/s1
InChIKey
MCZFCLGJLTYOEG-IMSYWVGJSA-N
Compound name
5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0674 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07468 159.2
[M+Na]+ 293.05662 166.2
[M-H]- 269.06012 161.4
[M+NH4]+ 288.10122 172.9
[M+K]+ 309.03056 162.6
[M+H-H2O]+ 253.06466 153.2
[M+HCOO]- 315.06560 171.0
[M+CH3COO]- 329.08125 190.8
[M+Na-2H]- 291.04207 157.0
[M]+ 270.06685 157.4
[M]- 270.06795 157.4
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.