CID 454749

.alpha.-t conh2 deriv.

Structural Information

Molecular Formula
C13H9NOS3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C(=O)N
InChI
InChI=1S/C13H9NOS3/c14-13(15)12-6-5-11(18-12)10-4-3-9(17-10)8-2-1-7-16-8/h1-7H,(H2,14,15)
InChIKey
XXBDRIBWWWRLOE-UHFFFAOYSA-N
Compound name
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

61
Patents

290.98462 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.99190 167.1
[M+Na]+ 313.97384 179.9
[M-H]- 289.97734 178.2
[M+NH4]+ 309.01844 188.8
[M+K]+ 329.94778 173.8
[M+H-H2O]+ 273.98188 163.5
[M+HCOO]- 335.98282 180.9
[M+CH3COO]- 349.99847 180.4
[M+Na-2H]- 311.95929 163.2
[M]+ 290.98407 171.1
[M]- 290.98517 171.1
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