CID 935233

Brn 4258626

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]+ 254.09578 164.0
[M+Na]+ 276.07772 170.8
[M-H]- 252.08122 165.3
[M+NH4]+ 271.12232 179.4
[M+K]+ 292.05166 168.3
[M+H-H2O]+ 236.08576 150.6
[M+HCOO]- 298.08670 174.4
[M+CH3COO]- 312.10235 204.8
[M+Na-2H]- 274.06317 159.6
[M]+ 253.08795 157.7
[M]- 253.08905 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.