CID 38409

Ticrynafen

Structural Information

Molecular Formula
C13H8Cl2O4S
SMILES
C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
InChI
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKey
AGHANLSBXUWXTB-UHFFFAOYSA-N
Compound name
2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

269
References

4501
Patents

329.95203 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.959306 166.9
[M+Na]+ 352.941248 176.9
[M-H]- 328.944754 173.2
[M+NH4]+ 347.985853 184.0
[M+K]+ 368.915188 171.1
[M+H-H2O]+ 312.949290 163.1
[M+HCOO]- 374.950231 175.6
[M+CH3COO]- 388.965881 199.9
[M+Na-2H]- 350.926696 164.9
[M]+ 329.95148142 174.5
[M]- 329.95257858 174.5
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