CID 16729257

Chembl243211

Structural Information

Molecular Formula
C9H12N6O2S2
SMILES
C1=C(N=C(S1)NCCC(=O)O)CC2=NNC(=S)N2N
InChI
InChI=1S/C9H12N6O2S2/c10-15-6(13-14-9(15)18)3-5-4-19-8(12-5)11-2-1-7(16)17/h4H,1-3,10H2,(H,11,12)(H,14,18)(H,16,17)
InChIKey
OCDOLYOYOWZOEQ-UHFFFAOYSA-N
Compound name
3-[[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

300.04633 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05361 160.5
[M+Na]+ 323.03555 171.2
[M-H]- 299.03905 161.1
[M+NH4]+ 318.08015 173.2
[M+K]+ 339.00949 164.4
[M+H-H2O]+ 283.04359 153.7
[M+HCOO]- 345.04453 172.2
[M+CH3COO]- 359.06018 198.0
[M+Na-2H]- 321.02100 158.6
[M]+ 300.04578 162.2
[M]- 300.04688 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.