CID 6473828

Schembl8132703

Structural Information

Molecular Formula
C15H10O2S3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)/C=C/C(=O)O
InChI
InChI=1S/C15H10O2S3/c16-15(17)8-4-10-3-5-13(19-10)14-7-6-12(20-14)11-2-1-9-18-11/h1-9H,(H,16,17)/b8-4+
InChIKey
BQGWMQPKDHFMPH-XBXARRHUSA-N
Compound name
(E)-3-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

317.98428 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99156 176.4
[M+Na]+ 340.97350 188.9
[M-H]- 316.97700 186.7
[M+NH4]+ 336.01810 197.0
[M+K]+ 356.94744 182.2
[M+H-H2O]+ 300.98154 173.3
[M+HCOO]- 362.98248 188.5
[M+CH3COO]- 376.99813 188.9
[M+Na-2H]- 338.95895 171.5
[M]+ 317.98373 181.5
[M]- 317.98483 181.5
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