CID 5278711

Chembl195421

Structural Information

Molecular Formula
C17H15FN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C17H15FN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
InChIKey
BCSFHSXZSNONIV-UHFFFAOYSA-N
Compound name
2-[2-[(4-fluorophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.07367 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08095 181.1
[M+Na]+ 385.06289 185.5
[M-H]- 361.06639 184.6
[M+NH4]+ 380.10749 192.1
[M+K]+ 401.03683 180.7
[M+H-H2O]+ 345.07093 171.7
[M+HCOO]- 407.07187 196.9
[M+CH3COO]- 421.08752 214.0
[M+Na-2H]- 383.04834 180.5
[M]+ 362.07312 181.2
[M]- 362.07422 181.2
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.