CID 16729261

Chembl396526

Structural Information

Molecular Formula
C16H16N6O3S2
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NNC2=S)CC3=CSC(=N3)NCCC(=O)O
InChI
InChI=1S/C16H16N6O3S2/c23-13(24)6-7-17-15-18-11(9-27-15)8-12-19-20-16(26)22(12)21-14(25)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)(H,20,26)(H,21,25)(H,23,24)
InChIKey
YGGKROFTECYMOY-UHFFFAOYSA-N
Compound name
3-[[4-[(4-benzamido-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

2
References

0
Patents

404.07254 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07982 186.7
[M+Na]+ 427.06176 195.4
[M-H]- 403.06526 190.7
[M+NH4]+ 422.10636 195.0
[M+K]+ 443.03570 187.7
[M+H-H2O]+ 387.06980 179.2
[M+HCOO]- 449.07074 198.0
[M+CH3COO]- 463.08639 195.1
[M+Na-2H]- 425.04721 185.1
[M]+ 404.07199 189.7
[M]- 404.07309 189.7
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.