CID 9952215

N-{4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-acetamide

Structural Information

Molecular Formula
C16H13ClF3N3OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C(F)(F)F)Cl
InChI
InChI=1S/C16H13ClF3N3OS/c1-9(24)21-10-2-4-11(5-3-10)22-15(25)23-12-6-7-13(14(17)8-12)16(18,19)20/h2-8H,1H3,(H,21,24)(H2,22,23,25)
InChIKey
NBOLXIZMRYDZPT-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

387.042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04928 182.3
[M+Na]+ 410.03122 189.6
[M-H]- 386.03472 185.1
[M+NH4]+ 405.07582 194.5
[M+K]+ 426.00516 182.0
[M+H-H2O]+ 370.03926 172.8
[M+HCOO]- 432.04020 193.1
[M+CH3COO]- 446.05585 221.7
[M+Na-2H]- 408.01667 182.6
[M]+ 387.04145 180.5
[M]- 387.04255 180.5
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

patents stripe