CID 960598

107811-08-5

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
CC(C)C1=NN=C(S1)NC(=O)CCC(=O)O
InChI
InChI=1S/C9H13N3O3S/c1-5(2)8-11-12-9(16-8)10-6(13)3-4-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
InChIKey
CEKLMAPAJFPHMI-UHFFFAOYSA-N
Compound name
4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06776 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.075036 153.9
[M+Na]+ 266.056978 160.5
[M-H]- 242.060484 153.8
[M+NH4]+ 261.101583 169.8
[M+K]+ 282.030918 158.5
[M+H-H2O]+ 226.065020 146.8
[M+HCOO]- 288.065961 168.8
[M+CH3COO]- 302.081611 190.3
[M+Na-2H]- 264.042426 152.5
[M]+ 243.06721142 156.4
[M]- 243.06830858 156.4
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.