CID 4277450

N-(2,2-dichloro-1-{[(4-fluoroanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C16H14Cl2FN3OS
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=C(C=C2)F
InChI
InChI=1S/C16H14Cl2FN3OS/c17-13(18)14(21-15(23)10-4-2-1-3-5-10)22-16(24)20-12-8-6-11(19)7-9-12/h1-9,13-14H,(H,21,23)(H2,20,22,24)
InChIKey
IBTIIQYBSVUAET-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.02188 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.02916 181.3
[M+Na]+ 408.01110 186.0
[M-H]- 384.01460 185.6
[M+NH4]+ 403.05570 193.4
[M+K]+ 423.98504 178.9
[M+H-H2O]+ 368.01914 174.4
[M+HCOO]- 430.02008 189.0
[M+CH3COO]- 444.03573 219.9
[M+Na-2H]- 405.99655 180.7
[M]+ 385.02133 182.0
[M]- 385.02243 182.0
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

No patent data available for this compound.