CID 311929

3,4-diphenylthiophene-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C18H12O4S
SMILES
C1=CC=C(C=C1)C2=C(SC(=C2C3=CC=CC=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C18H12O4S/c19-17(20)15-13(11-7-3-1-4-8-11)14(16(23-15)18(21)22)12-9-5-2-6-10-12/h1-10H,(H,19,20)(H,21,22)
InChIKey
UHMRUNRNPULYJU-UHFFFAOYSA-N
Compound name
3,4-diphenylthiophene-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

39
Patents

324.04562 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05290 173.5
[M+Na]+ 347.03484 181.2
[M-H]- 323.03834 181.6
[M+NH4]+ 342.07944 188.1
[M+K]+ 363.00878 176.0
[M+H-H2O]+ 307.04288 166.7
[M+HCOO]- 369.04382 189.9
[M+CH3COO]- 383.05947 200.6
[M+Na-2H]- 345.02029 171.8
[M]+ 324.04507 175.3
[M]- 324.04617 175.3
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