CID 135483819

2-methyl-3-carbethoxy-4-methylene-(3-amino-2-imino-thiazolidin-4-one)-5-hydroxypyrrole

Structural Information

Molecular Formula
C12H14N4O4S
SMILES
CCOC(=O)C1=C(NC(=C1/C=N/N2C(=O)CSC2=N)O)C
InChI
InChI=1S/C12H14N4O4S/c1-3-20-11(19)9-6(2)15-10(18)7(9)4-14-16-8(17)5-21-12(16)13/h4,13,15,18H,3,5H2,1-2H3/b13-12?,14-4+
InChIKey
YDBYTCINWVUBHI-DDEOVFLZSA-N
Compound name
ethyl 5-hydroxy-4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-3-yl)iminomethyl]-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.07358 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08086 169.9
[M+Na]+ 333.06280 177.9
[M-H]- 309.06630 174.0
[M+NH4]+ 328.10740 185.2
[M+K]+ 349.03674 173.9
[M+H-H2O]+ 293.07084 163.3
[M+HCOO]- 355.07178 186.9
[M+CH3COO]- 369.08743 204.5
[M+Na-2H]- 331.04825 166.2
[M]+ 310.07303 171.3
[M]- 310.07413 171.3
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.