CID 6435475

Brn 5540236

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]+ 214.02809 144.5
[M+Na]+ 236.01003 152.4
[M-H]- 212.01353 145.9
[M+NH4]+ 231.05463 162.3
[M+K]+ 251.98397 150.7
[M+H-H2O]+ 196.01807 137.2
[M+HCOO]- 258.01901 162.9
[M+CH3COO]- 272.03466 182.5
[M+Na-2H]- 233.99548 146.2
[M]+ 213.02026 147.5
[M]- 213.02136 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.