CID 6435404

81542-43-0

Structural Information

Molecular Formula
C8H9N3O3S
SMILES
CC1=NN=C(S1)NC(=O)/C=C/C(=O)OC
InChI
InChI=1S/C8H9N3O3S/c1-5-10-11-8(15-5)9-6(12)3-4-7(13)14-2/h3-4H,1-2H3,(H,9,11,12)/b4-3+
InChIKey
QVSUROLNVNDTCA-ONEGZZNKSA-N
Compound name
methyl (E)-4-[(5-methyl-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

227.03647 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04375 148.6
[M+Na]+ 250.02569 157.0
[M-H]- 226.02919 150.3
[M+NH4]+ 245.07029 166.2
[M+K]+ 265.99963 155.0
[M+H-H2O]+ 210.03373 141.5
[M+HCOO]- 272.03467 166.7
[M+CH3COO]- 286.05032 186.7
[M+Na-2H]- 248.01114 149.2
[M]+ 227.03592 152.4
[M]- 227.03702 152.4
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.