CID 4247178

Oprea1_619916

Structural Information

Molecular Formula
C15H13ClFN3OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)F)Cl
InChI
InChI=1S/C15H13ClFN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-14(17)13(16)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKey
JUPMFYAEFAOITF-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

337.0452 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.05248 173.5
[M+Na]+ 360.03442 180.8
[M-H]- 336.03792 179.1
[M+NH4]+ 355.07902 187.7
[M+K]+ 376.00836 173.7
[M+H-H2O]+ 320.04246 165.7
[M+HCOO]- 382.04340 188.2
[M+CH3COO]- 396.05905 213.7
[M+Na-2H]- 358.01987 174.4
[M]+ 337.04465 174.0
[M]- 337.04575 174.0
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

patents stripe