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

201
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 198.0
[M+Na]+ 349.08038 211.1
[M-H]- 325.08388 205.5
[M+NH4]+ 344.12498 211.5
[M+K]+ 365.05432 205.6
[M+H-H2O]+ 309.08842 183.6
[M+HCOO]- 371.08936 203.3
[M+CH3COO]- 385.10501 233.1
[M+Na-2H]- 347.06583 190.0
[M]+ 326.09061 194.9
[M]- 326.09171 194.9
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.