CID 14122209

112440-50-3

Structural Information

Molecular Formula
C18H18N2S2
SMILES
CC1=C(SC(=C1/C(=C(\C#N)/C2=C(SC(=C2C)C)C)/C#N)C)C
InChI
InChI=1S/C18H18N2S2/c1-9-11(3)21-13(5)17(9)15(7-19)16(8-20)18-10(2)12(4)22-14(18)6/h1-6H3/b16-15+
InChIKey
AYNDKKQQUZPETC-FOCLMDBBSA-N
Compound name
(E)-2,3-bis(2,4,5-trimethylthiophen-3-yl)but-2-enedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

326.09116 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09844 170.6
[M+Na]+ 349.08038 179.0
[M+NH4]+ 344.12498 172.0
[M+K]+ 365.05432 169.3
[M-H]- 325.08388 162.3
[M+Na-2H]- 347.06583 170.0
[M]+ 326.09061 168.9
[M]- 326.09171 168.9
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

patents stripe