CID 5278717

Chembl192322

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
CCOC1=CC=C(C=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C19H20N2O5S/c1-2-25-14-9-7-13(8-10-14)21-19(27)26-12-11-20-17(22)15-5-3-4-6-16(15)18(23)24/h3-10H,2,11-12H2,1H3,(H,20,22)(H,21,27)(H,23,24)
InChIKey
XMZKLZIMZQPMOX-UHFFFAOYSA-N
Compound name
2-[2-[(4-ethoxyphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.10928 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 190.2
[M+Na]+ 411.09850 193.3
[M-H]- 387.10200 194.7
[M+NH4]+ 406.14310 200.0
[M+K]+ 427.07244 189.4
[M+H-H2O]+ 371.10654 181.2
[M+HCOO]- 433.10748 206.6
[M+CH3COO]- 447.12313 219.5
[M+Na-2H]- 409.08395 189.5
[M]+ 388.10873 193.4
[M]- 388.10983 193.4
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.