CID 184181

110230-97-2

Structural Information

Molecular Formula
C13H7NS3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C#N
InChI
InChI=1S/C13H7NS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7H
InChIKey
YXNZJCUXYIKKRE-UHFFFAOYSA-N
Compound name
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

77
Patents

272.97406 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.98134 180.2
[M+Na]+ 295.96328 197.4
[M-H]- 271.96678 191.3
[M+NH4]+ 291.00788 201.5
[M+K]+ 311.93722 190.3
[M+H-H2O]+ 255.97132 170.1
[M+HCOO]- 317.97226 191.2
[M+CH3COO]- 331.98791 192.5
[M+Na-2H]- 293.94873 176.0
[M]+ 272.97351 180.6
[M]- 272.97461 180.6
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