CID 6435478

2-butenoic acid, 4-((5-ethyl-1,3,4-thiadiazol-2-yl)amino)-4-oxo-, methyl ester

Structural Information

Molecular Formula
C9H11N3O3S
SMILES
CCC1=NN=C(S1)NC(=O)/C=C/C(=O)OC
InChI
InChI=1S/C9H11N3O3S/c1-3-7-11-12-9(16-7)10-6(13)4-5-8(14)15-2/h4-5H,3H2,1-2H3,(H,10,12,13)/b5-4+
InChIKey
FGFOJCMFCXKIMB-SNAWJCMRSA-N
Compound name
methyl (E)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05211 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05939 153.0
[M+Na]+ 264.04133 160.9
[M-H]- 240.04483 154.5
[M+NH4]+ 259.08593 170.0
[M+K]+ 280.01527 158.7
[M+H-H2O]+ 224.04937 145.7
[M+HCOO]- 286.05031 170.7
[M+CH3COO]- 300.06596 189.7
[M+Na-2H]- 262.02678 153.1
[M]+ 241.05156 157.2
[M]- 241.05266 157.2
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.