CID 5968702

4-oxo-4-((1,3,4-thiadiazol-2-yl)amino)-2-butenoic acid

Structural Information

Molecular Formula
C6H5N3O3S
SMILES
C1=NN=C(S1)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C6H5N3O3S/c10-4(1-2-5(11)12)8-6-9-7-3-13-6/h1-3H,(H,11,12)(H,8,9,10)/b2-1+
InChIKey
MNUAOWSWXIGCNE-OWOJBTEDSA-N
Compound name
(E)-4-oxo-4-(1,3,4-thiadiazol-2-ylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

199.00516 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.01244 140.2
[M+Na]+ 221.99438 148.0
[M-H]- 197.99788 140.3
[M+NH4]+ 217.03898 157.7
[M+K]+ 237.96832 145.6
[M+H-H2O]+ 182.00242 133.3
[M+HCOO]- 244.00336 157.4
[M+CH3COO]- 258.01901 177.7
[M+Na-2H]- 219.97983 141.9
[M]+ 199.00461 141.0
[M]- 199.00571 141.0
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

patents stripe