CID 15954823

Schembl6815020

Structural Information

Molecular Formula
C15H13BrClN3OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C15H13BrClN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-13(16)14(17)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKey
BWNPCGXFQSTPIN-UHFFFAOYSA-N
Compound name
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

396.96512 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.97240 171.8
[M+Na]+ 419.95434 181.9
[M-H]- 395.95784 180.8
[M+NH4]+ 414.99894 187.4
[M+K]+ 435.92828 166.2
[M+H-H2O]+ 379.96238 170.0
[M+HCOO]- 441.96332 185.2
[M+CH3COO]- 455.97897 218.8
[M+Na-2H]- 417.93979 175.0
[M]+ 396.96457 191.5
[M]- 396.96567 191.5
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