CID 3057143

Benzoic acid, 4-phenoxy-3-(1h-pyrrol-1-ylsulfonyl)-5-((3-thienylmethyl)amino)-

Structural Information

Molecular Formula
C22H18N2O5S2
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2S(=O)(=O)N3C=CC=C3)C(=O)O)NCC4=CSC=C4
InChI
InChI=1S/C22H18N2O5S2/c25-22(26)17-12-19(23-14-16-8-11-30-15-16)21(29-18-6-2-1-3-7-18)20(13-17)31(27,28)24-9-4-5-10-24/h1-13,15,23H,14H2,(H,25,26)
InChIKey
IQHPMGNRCQFNHJ-UHFFFAOYSA-N
Compound name
4-phenoxy-3-pyrrol-1-ylsulfonyl-5-(thiophen-3-ylmethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0657 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.07298 206.5
[M+Na]+ 477.05492 215.0
[M-H]- 453.05842 218.1
[M+NH4]+ 472.09952 216.9
[M+K]+ 493.02886 208.9
[M+H-H2O]+ 437.06296 199.5
[M+HCOO]- 499.06390 221.2
[M+CH3COO]- 513.07955 215.9
[M+Na-2H]- 475.04037 206.3
[M]+ 454.06515 212.8
[M]- 454.06625 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.