CID 175040

72361-42-3

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CC1=NN(C(=CC=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
InChIKey
PWZIYLLXMZBGQQ-UHFFFAOYSA-N
Compound name
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]+ 277.11178 166.3
[M+Na]+ 299.09372 175.0
[M-H]- 275.09722 168.5
[M+NH4]+ 294.13832 179.5
[M+K]+ 315.06766 171.9
[M+H-H2O]+ 259.10176 151.4
[M+HCOO]- 321.10270 174.4
[M+CH3COO]- 335.11835 205.6
[M+Na-2H]- 297.07917 160.9
[M]+ 276.10395 160.4
[M]- 276.10505 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.