CID 5278709

Chembl195109

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CC(C)C1=CC=C(C=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C20H22N2O4S/c1-13(2)14-7-9-15(10-8-14)22-20(27)26-12-11-21-18(23)16-5-3-4-6-17(16)19(24)25/h3-10,13H,11-12H2,1-2H3,(H,21,23)(H,22,27)(H,24,25)
InChIKey
JWXYSPOCKWXWHW-UHFFFAOYSA-N
Compound name
2-[2-[(4-propan-2-ylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.13004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13732 192.0
[M+Na]+ 409.11926 194.6
[M-H]- 385.12276 196.4
[M+NH4]+ 404.16386 202.0
[M+K]+ 425.09320 190.5
[M+H-H2O]+ 369.12730 183.2
[M+HCOO]- 431.12824 206.8
[M+CH3COO]- 445.14389 221.1
[M+Na-2H]- 407.10471 189.5
[M]+ 386.12949 193.6
[M]- 386.13059 193.6
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.