CID 15955503

N-{4-[3-(4-chloro-3-trifluoromethyl-phenyl)-thioureido]-phenyl}-2,6-difluoro-benzamide

Structural Information

Molecular Formula
C21H13ClF5N3OS
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
InChI
InChI=1S/C21H13ClF5N3OS/c22-15-9-8-13(10-14(15)21(25,26)27)30-20(32)29-12-6-4-11(5-7-12)28-19(31)18-16(23)2-1-3-17(18)24/h1-10H,(H,28,31)(H2,29,30,32)
InChIKey
TWVDOOYEVSAOAZ-UHFFFAOYSA-N
Compound name
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

485.0388 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.04608 204.3
[M+Na]+ 508.02802 212.5
[M-H]- 484.03152 207.5
[M+NH4]+ 503.07262 212.3
[M+K]+ 524.00196 202.9
[M+H-H2O]+ 468.03606 191.6
[M+HCOO]- 530.03700 212.6
[M+CH3COO]- 544.05265 240.0
[M+Na-2H]- 506.01347 202.6
[M]+ 485.03825 200.9
[M]- 485.03935 200.9
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