CID 2829944

302820-25-3

Structural Information

Molecular Formula
C15H18Cl3N3O3S
SMILES
CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C15H18Cl3N3O3S/c1-14(2,3)12(24)20-11(15(16,17)18)21-13(25)19-9-6-4-5-8(7-9)10(22)23/h4-7,11H,1-3H3,(H,20,24)(H,22,23)(H2,19,21,25)
InChIKey
JXMOBCKZNZYILG-UHFFFAOYSA-N
Compound name
3-[[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.01346 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.02074 189.7
[M+Na]+ 448.00268 193.3
[M-H]- 424.00618 190.8
[M+NH4]+ 443.04728 200.2
[M+K]+ 463.97662 187.7
[M+H-H2O]+ 408.01072 186.7
[M+HCOO]- 470.01166 188.7
[M+CH3COO]- 484.02731 223.4
[M+Na-2H]- 445.98813 188.7
[M]+ 425.01291 192.1
[M]- 425.01401 192.1
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.