CID 6435475

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

Structural Information

Molecular Formula
C7H7N3O3S
SMILES
COC(=O)/C=C/C(=O)NC1=NN=CS1
InChI
InChI=1S/C7H7N3O3S/c1-13-6(12)3-2-5(11)9-7-10-8-4-14-7/h2-4H,1H3,(H,9,10,11)/b3-2+
InChIKey
CMAJZKUCBNJIQU-NSCUHMNNSA-N
Compound name
methyl (E)-4-oxo-4-(1,3,4-thiadiazol-2-ylamino)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02081 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.028086 144.5
[M+Na]+ 236.010028 152.4
[M-H]- 212.013534 145.9
[M+NH4]+ 231.054633 162.3
[M+K]+ 251.983968 150.7
[M+H-H2O]+ 196.018070 137.2
[M+HCOO]- 258.019011 162.9
[M+CH3COO]- 272.034661 182.5
[M+Na-2H]- 233.995476 146.2
[M]+ 213.02026142 147.5
[M]- 213.02135858 147.5
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.