CID 5968702

90278-97-0

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

4
Patents

199.00516 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.012436 140.2
[M+Na]+ 221.994378 148.0
[M-H]- 197.997884 140.3
[M+NH4]+ 217.038983 157.7
[M+K]+ 237.968318 145.6
[M+H-H2O]+ 182.002420 133.3
[M+HCOO]- 244.003361 157.4
[M+CH3COO]- 258.019011 177.7
[M+Na-2H]- 219.979826 141.9
[M]+ 199.00461142 141.0
[M]- 199.00570858 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