CID 935233

Acetic acid, (1-(2-amino-2-thioxoethyl)-2-pyrrolidinylidene)cyano-, ethyl ester

Structural Information

Molecular Formula
C11H15N3O2S
SMILES
CCOC(=O)/C(=C/1\CCCN1CC(=S)N)/C#N
InChI
InChI=1S/C11H15N3O2S/c1-2-16-11(15)8(6-12)9-4-3-5-14(9)7-10(13)17/h2-5,7H2,1H3,(H2,13,17)/b9-8+
InChIKey
MEMPWKDBMLRADF-CMDGGOBGSA-N
Compound name
ethyl (2E)-2-[1-(2-amino-2-sulfanylideneethyl)pyrrolidin-2-ylidene]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

253.0885 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.095776 164.0
[M+Na]+ 276.077718 170.8
[M-H]- 252.081224 165.3
[M+NH4]+ 271.122323 179.4
[M+K]+ 292.051658 168.3
[M+H-H2O]+ 236.085760 150.6
[M+HCOO]- 298.086701 174.4
[M+CH3COO]- 312.102351 204.8
[M+Na-2H]- 274.063166 159.6
[M]+ 253.08795142 157.7
[M]- 253.08904858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.