CID 3066704

111038-14-3

Structural Information

Molecular Formula
C14H20N4O2S
SMILES
CCOC(=O)/C(=C/1\CCCN1CC(=S)N=CN(C)C)/C#N
InChI
InChI=1S/C14H20N4O2S/c1-4-20-14(19)11(8-15)12-6-5-7-18(12)9-13(21)16-10-17(2)3/h10H,4-7,9H2,1-3H3/b12-11+,16-10?
InChIKey
WJAJIUDPXWHFJN-MERKQMAKSA-N
Compound name
ethyl (2E)-2-cyano-2-[1-[2-(dimethylaminomethylideneamino)-2-sulfanylideneethyl]pyrrolidin-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1307 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13798 170.9
[M+Na]+ 331.11992 175.8
[M+NH4]+ 326.16452 172.7
[M+K]+ 347.09386 168.9
[M-H]- 307.12342 163.4
[M+Na-2H]- 329.10537 169.3
[M]+ 308.13015 168.4
[M]- 308.13125 168.4
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.