CID 6442021

Einecs 276-600-3

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CC1=NN(/C(=C\C=C(/C#N)\C(=S)N2CCCC2)/O1)C
InChI
InChI=1S/C13H16N4OS/c1-10-15-16(2)12(18-10)6-5-11(9-14)13(19)17-7-3-4-8-17/h5-6H,3-4,7-8H2,1-2H3/b11-5+,12-6+
InChIKey
PWZIYLLXMZBGQQ-YDWXAUTNSA-N
Compound name
(E,4E)-4-(3,5-dimethyl-1,3,4-oxadiazol-2-ylidene)-2-(pyrrolidine-1-carbothioyl)but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.111776 166.3
[M+Na]+ 299.093718 175.0
[M-H]- 275.097224 168.5
[M+NH4]+ 294.138323 179.5
[M+K]+ 315.067658 171.9
[M+H-H2O]+ 259.101760 151.4
[M+HCOO]- 321.102701 174.4
[M+CH3COO]- 335.118351 205.6
[M+Na-2H]- 297.079166 160.9
[M]+ 276.10395142 160.4
[M]- 276.10504858 160.4
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.