CID 44669169

885269-44-3

Structural Information

Molecular Formula
C21H19NO5S
SMILES
COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H19NO5S/c1-27-19-10-6-16(7-11-19)17-8-12-20(13-9-17)28(25,26)22-14-15-2-4-18(5-3-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKey
QVOYNMQWWYYZBY-UHFFFAOYSA-N
Compound name
4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.0984 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.10568 191.5
[M+Na]+ 420.08762 197.7
[M-H]- 396.09112 199.9
[M+NH4]+ 415.13222 201.2
[M+K]+ 436.06156 192.5
[M+H-H2O]+ 380.09566 182.3
[M+HCOO]- 442.09660 208.1
[M+CH3COO]- 456.11225 218.3
[M+Na-2H]- 418.07307 194.2
[M]+ 397.09785 194.9
[M]- 397.09895 194.9
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

No patent data available for this compound.