CID 56977

Butanoic acid, 4-((5-ethyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-2-sulfo-, monosodium salt

Structural Information

Molecular Formula
C8H11N3O6S2
SMILES
CCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H11N3O6S2/c1-2-6-10-11-8(18-6)9-5(12)3-4(7(13)14)19(15,16)17/h4H,2-3H2,1H3,(H,13,14)(H,9,11,12)(H,15,16,17)
InChIKey
AUYXMGIXIDWNAW-UHFFFAOYSA-N
Compound name
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.00894 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01622 164.6
[M+Na]+ 331.99816 170.5
[M-H]- 308.00166 162.8
[M+NH4]+ 327.04276 176.6
[M+K]+ 347.97210 167.3
[M+H-H2O]+ 292.00620 158.4
[M+HCOO]- 354.00714 171.9
[M+CH3COO]- 368.02279 195.1
[M+Na-2H]- 329.98361 163.9
[M]+ 309.00839 167.7
[M]- 309.00949 167.7
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.