CID 5278708

Chembl194654

Structural Information

Molecular Formula
C19H20N2O4S
SMILES
CCC1=CC=C(C=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C19H20N2O4S/c1-2-13-7-9-14(10-8-13)21-19(26)25-12-11-20-17(22)15-5-3-4-6-16(15)18(23)24/h3-10H,2,11-12H2,1H3,(H,20,22)(H,21,26)(H,23,24)
InChIKey
LVBCVGPPBHIQTK-UHFFFAOYSA-N
Compound name
2-[2-[(4-ethylphenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.11438 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12166 187.5
[M+Na]+ 395.10360 191.0
[M-H]- 371.10710 192.1
[M+NH4]+ 390.14820 198.2
[M+K]+ 411.07754 186.3
[M+H-H2O]+ 355.11164 178.8
[M+HCOO]- 417.11258 203.7
[M+CH3COO]- 431.12823 217.2
[M+Na-2H]- 393.08905 186.5
[M]+ 372.11383 189.4
[M]- 372.11493 189.4
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.