CID 3688235

727704-67-8

Structural Information

Molecular Formula
C20H15ClFNO4S
SMILES
C1=CC=C(C=C1)CN(C2=CC=C(C=C2)F)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25)
InChIKey
QIXNMQSHWHXNNL-UHFFFAOYSA-N
Compound name
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

419.03943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04671 191.5
[M+Na]+ 442.02865 199.3
[M-H]- 418.03215 200.3
[M+NH4]+ 437.07325 202.1
[M+K]+ 458.00259 193.2
[M+H-H2O]+ 402.03669 182.5
[M+HCOO]- 464.03763 203.3
[M+CH3COO]- 478.05328 222.4
[M+Na-2H]- 440.01410 193.1
[M]+ 419.03888 196.1
[M]- 419.03998 196.1
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