CID 5274605

4-deazathiogirolline

Structural Information

Molecular Formula
C6H10ClN3OS
SMILES
C1=C(N=C(S1)N)[C@@H]([C@H](CN)Cl)O
InChI
InChI=1S/C6H10ClN3OS/c7-3(1-8)5(11)4-2-12-6(9)10-4/h2-3,5,11H,1,8H2,(H2,9,10)/t3-,5+/m0/s1
InChIKey
YOQQUCUPUCDNJS-WVZVXSGGSA-N
Compound name
(1S,2S)-3-amino-1-(2-amino-1,3-thiazol-4-yl)-2-chloropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.02332 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03060 141.6
[M+Na]+ 230.01254 149.1
[M-H]- 206.01604 142.1
[M+NH4]+ 225.05714 160.5
[M+K]+ 245.98648 145.0
[M+H-H2O]+ 190.02058 136.2
[M+HCOO]- 252.02152 154.0
[M+CH3COO]- 266.03717 183.6
[M+Na-2H]- 227.99799 140.7
[M]+ 207.02277 140.8
[M]- 207.02387 140.8
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.