CID 44669135

885268-84-8

Structural Information

Molecular Formula
C21H19NO6S
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H19NO6S/c1-27-19-4-2-3-5-20(19)28-17-10-12-18(13-11-17)29(25,26)22-14-15-6-8-16(9-7-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKey
SQSVKGCKTUPPME-UHFFFAOYSA-N
Compound name
4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.09332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10060 194.4
[M+Na]+ 436.08254 200.1
[M-H]- 412.08604 202.6
[M+NH4]+ 431.12714 203.2
[M+K]+ 452.05648 195.8
[M+H-H2O]+ 396.09058 184.8
[M+HCOO]- 458.09152 211.1
[M+CH3COO]- 472.10717 220.6
[M+Na-2H]- 434.06799 197.4
[M]+ 413.09277 199.0
[M]- 413.09387 199.0
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.