CID 9543495

5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C18H14FNO4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
InChIKey
DJPFUQBNQLKCAB-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

391.03482 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04210 187.3
[M+Na]+ 414.02404 196.0
[M-H]- 390.02754 194.9
[M+NH4]+ 409.06864 200.1
[M+K]+ 429.99798 189.1
[M+H-H2O]+ 374.03208 179.7
[M+HCOO]- 436.03302 199.2
[M+CH3COO]- 450.04867 214.9
[M+Na-2H]- 412.00949 186.7
[M]+ 391.03427 189.9
[M]- 391.03537 189.9
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