CID 5278696

Chembl195325

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
C1=CC=C(C=C1)NC(=S)OCCNC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H16N2O4S/c20-15(13-8-4-5-9-14(13)16(21)22)18-10-11-23-17(24)19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20)(H,19,24)(H,21,22)
InChIKey
LKZRYYAOPZEOBJ-UHFFFAOYSA-N
Compound name
2-[2-(phenylcarbamothioyloxy)ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.08307 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 178.8
[M+Na]+ 367.07229 182.3
[M-H]- 343.07579 183.4
[M+NH4]+ 362.11689 190.3
[M+K]+ 383.04623 178.0
[M+H-H2O]+ 327.08033 170.2
[M+HCOO]- 389.08127 195.7
[M+CH3COO]- 403.09692 210.1
[M+Na-2H]- 365.05774 179.5
[M]+ 344.08252 179.6
[M]- 344.08362 179.6
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.