CID 582092

79888-40-7

Structural Information

Molecular Formula
C8H11N3O3S
SMILES
CCC1=NN=C(S1)NC(=O)CCC(=O)O
InChI
InChI=1S/C8H11N3O3S/c1-2-6-10-11-8(15-6)9-5(12)3-4-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)
InChIKey
MLENLHLMPOXBTF-UHFFFAOYSA-N
Compound name
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

229.05211 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05939 149.1
[M+Na]+ 252.04133 156.5
[M-H]- 228.04483 149.2
[M+NH4]+ 247.08593 165.7
[M+K]+ 268.01527 154.2
[M+H-H2O]+ 212.04937 142.1
[M+HCOO]- 274.05031 165.4
[M+CH3COO]- 288.06596 186.4
[M+Na-2H]- 250.02678 149.3
[M]+ 229.05156 151.9
[M]- 229.05266 151.9
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.