CID 4163781

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

Structural Information

Molecular Formula
C17H16Cl2FN3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=C(C=C2)F
InChI
InChI=1S/C17H16Cl2FN3OS/c1-10-2-4-11(5-3-10)16(24)22-15(14(18)19)23-17(25)21-13-8-6-12(20)7-9-13/h2-9,14-15H,1H3,(H,22,24)(H2,21,23,25)
InChIKey
HHZOBIYQURKBLQ-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.0375 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.04478 186.0
[M+Na]+ 422.02672 191.2
[M-H]- 398.03022 190.5
[M+NH4]+ 417.07132 197.9
[M+K]+ 438.00066 183.9
[M+H-H2O]+ 382.03476 179.2
[M+HCOO]- 444.03570 193.4
[M+CH3COO]- 458.05135 224.0
[M+Na-2H]- 420.01217 184.3
[M]+ 399.03695 187.5
[M]- 399.03805 187.5
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.