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]+ 244.07504 153.9
[M+Na]+ 266.05698 160.5
[M-H]- 242.06048 153.8
[M+NH4]+ 261.10158 169.8
[M+K]+ 282.03092 158.5
[M+H-H2O]+ 226.06502 146.8
[M+HCOO]- 288.06596 168.8
[M+CH3COO]- 302.08161 190.3
[M+Na-2H]- 264.04243 152.5
[M]+ 243.06721 156.4
[M]- 243.06831 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.