CID 20212267

Schembl10714722

Structural Information

Molecular Formula
C8H8N2O4S
SMILES
C1=C(N=C(S1)N)/C(=C/CC(=O)O)/C(=O)O
InChI
InChI=1S/C8H8N2O4S/c9-8-10-5(3-15-8)4(7(13)14)1-2-6(11)12/h1,3H,2H2,(H2,9,10)(H,11,12)(H,13,14)/b4-1-
InChIKey
WTUCFIJSTQMEAR-RJRFIUFISA-N
Compound name
(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.02048 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.027756 148.7
[M+Na]+ 251.009698 155.3
[M-H]- 227.013204 148.2
[M+NH4]+ 246.054303 165.3
[M+K]+ 266.983638 152.3
[M+H-H2O]+ 211.017740 142.6
[M+HCOO]- 273.018681 163.3
[M+CH3COO]- 287.034331 183.0
[M+Na-2H]- 248.995146 146.5
[M]+ 228.01993142 148.1
[M]- 228.02102858 148.1
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