CID 1913045

Schembl7876111

Structural Information

Molecular Formula
C20H12O4S
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/S2
InChI
InChI=1S/C20H12O4S/c21-19-15-3-1-2-4-17(15)25-18(19)11-14-9-10-16(24-14)12-5-7-13(8-6-12)20(22)23/h1-11H,(H,22,23)/b18-11+
InChIKey
TUTOSSAWRZMQLM-WOJGMQOQSA-N
Compound name
4-[5-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

348.04562 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05290 181.1
[M+Na]+ 371.03484 190.8
[M-H]- 347.03834 192.6
[M+NH4]+ 366.07944 197.5
[M+K]+ 387.00878 186.1
[M+H-H2O]+ 331.04288 176.0
[M+HCOO]- 393.04382 198.2
[M+CH3COO]- 407.05947 193.2
[M+Na-2H]- 369.02029 179.2
[M]+ 348.04507 184.9
[M]- 348.04617 184.9
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