CID 3013499

Nsc725949

Structural Information

Molecular Formula
C17H12F4N2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N)SC(=O)C2=C(C=CC(=C2)F)C(F)(F)F
InChI
InChI=1S/C17H12F4N2O3S/c18-9-5-6-12(17(19,20)21)11(7-9)16(26)27-13-4-2-1-3-10(13)15(25)23-8-14(22)24/h1-7H,8H2,(H2,22,24)(H,23,25)
InChIKey
RQDXEKMFTHABHD-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] 5-fluoro-2-(trifluoromethyl)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.05048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05776 186.0
[M+Na]+ 423.03970 192.3
[M-H]- 399.04320 186.7
[M+NH4]+ 418.08430 196.1
[M+K]+ 439.01364 186.7
[M+H-H2O]+ 383.04774 174.4
[M+HCOO]- 445.04868 197.6
[M+CH3COO]- 459.06433 223.2
[M+Na-2H]- 421.02515 183.3
[M]+ 400.04993 182.1
[M]- 400.05103 182.1
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.