CID 4110088

Bu 4-((((1-(benzoylamino)-2,2,2-trichloroethyl)amino)carbothioyl)amino)benzoate

Structural Information

Molecular Formula
C21H22Cl3N3O3S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H22Cl3N3O3S/c1-2-3-13-30-18(29)15-9-11-16(12-10-15)25-20(31)27-19(21(22,23)24)26-17(28)14-7-5-4-6-8-14/h4-12,19H,2-3,13H2,1H3,(H,26,28)(H2,25,27,31)
InChIKey
UNCSVAPMPNCVMB-UHFFFAOYSA-N
Compound name
butyl 4-[(1-benzamido-2,2,2-trichloroethyl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.04474 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.05202 209.6
[M+Na]+ 524.03396 212.4
[M-H]- 500.03746 214.0
[M+NH4]+ 519.07856 217.5
[M+K]+ 540.00790 205.8
[M+H-H2O]+ 484.04200 204.1
[M+HCOO]- 546.04294 211.1
[M+CH3COO]- 560.05859 237.9
[M+Na-2H]- 522.01941 208.1
[M]+ 501.04419 214.9
[M]- 501.04529 214.9
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

No patent data available for this compound.