CID 16729269

Chembl244080

Structural Information

Molecular Formula
C18H17N7O3S2
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NCCC(=O)O
InChI
InChI=1S/C18H17N7O3S2/c19-7-9-29-18-23-22-14(25(18)24-16(28)12-4-2-1-3-5-12)10-13-11-30-17(21-13)20-8-6-15(26)27/h1-5,11H,6,8-10H2,(H,20,21)(H,24,28)(H,26,27)
InChIKey
FDDOKWKRYTUZJI-UHFFFAOYSA-N
Compound name
3-[[4-[[4-benzamido-5-(cyanomethylsulfanyl)-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

2
References

0
Patents

443.08344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09072 202.9
[M+Na]+ 466.07266 211.6
[M-H]- 442.07616 205.5
[M+NH4]+ 461.11726 208.6
[M+K]+ 482.04660 205.9
[M+H-H2O]+ 426.08070 187.0
[M+HCOO]- 488.08164 210.7
[M+CH3COO]- 502.09729 208.6
[M+Na-2H]- 464.05811 200.1
[M]+ 443.08289 202.2
[M]- 443.08399 202.2
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.