CID 5278718

Chembl192067

Structural Information

Molecular Formula
C24H22N2O5S
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=S)OCCNC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C24H22N2O5S/c27-22(20-8-4-5-9-21(20)23(28)29)25-14-15-30-24(32)26-18-10-12-19(13-11-18)31-16-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,27)(H,26,32)(H,28,29)
InChIKey
VTXGCCUCEZLHSM-UHFFFAOYSA-N
Compound name
2-[2-[(4-phenylmethoxyphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.12494 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13222 205.9
[M+Na]+ 473.11416 208.0
[M-H]- 449.11766 213.0
[M+NH4]+ 468.15876 212.5
[M+K]+ 489.08810 202.9
[M+H-H2O]+ 433.12220 195.4
[M+HCOO]- 495.12314 221.9
[M+CH3COO]- 509.13879 230.3
[M+Na-2H]- 471.09961 205.7
[M]+ 450.12439 208.1
[M]- 450.12549 208.1
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

No patent data available for this compound.