CID 9576643

Usaf b-63

Structural Information

Molecular Formula
C9H19N3O5S
SMILES
C(CS/C(=N/C1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)/N)N
InChI
InChI=1S/C9H19N3O5S/c10-1-2-18-9(11)12-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,13-16H,1-3,10H2,(H2,11,12)/t4-,5-,6+,7-,8?/m0/s1
InChIKey
SBBIDCFWITVHHN-YTWDBIDXSA-N
Compound name
2-aminoethyl N'-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10455 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11183 161.5
[M+Na]+ 304.09377 164.7
[M-H]- 280.09727 159.9
[M+NH4]+ 299.13837 173.0
[M+K]+ 320.06771 162.2
[M+H-H2O]+ 264.10181 154.6
[M+HCOO]- 326.10275 172.5
[M+CH3COO]- 340.11840 198.8
[M+Na-2H]- 302.07922 159.3
[M]+ 281.10400 157.1
[M]- 281.10510 157.1
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.