CID 11532289

2mux3dx6tr

Structural Information

Molecular Formula
C23H23NO4S2
SMILES
CCC1=CC=C(C=C1)CSC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)C)C(=O)O
InChI
InChI=1S/C23H23NO4S2/c1-3-17-5-7-18(8-6-17)15-29-20-11-9-19(10-12-20)24-30(27,28)21-13-4-16(2)22(14-21)23(25)26/h4-14,24H,3,15H2,1-2H3,(H,25,26)
InChIKey
VRAPCAZHERPDQO-UHFFFAOYSA-N
Compound name
5-[[4-[(4-ethylphenyl)methylsulfanyl]phenyl]sulfamoyl]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

31
Patents

441.10684 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11412 202.3
[M+Na]+ 464.09606 208.3
[M-H]- 440.09956 209.7
[M+NH4]+ 459.14066 210.8
[M+K]+ 480.07000 200.5
[M+H-H2O]+ 424.10410 193.3
[M+HCOO]- 486.10504 212.6
[M+CH3COO]- 500.12069 227.0
[M+Na-2H]- 462.08151 202.5
[M]+ 441.10629 206.0
[M]- 441.10739 206.0
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