CID 3534481

4-[({2,2,2-trichloro-1-[(phenylacetyl)amino]ethyl}carbamothioyl)amino]benzoic acid

Structural Information

Molecular Formula
C18H16Cl3N3O3S
SMILES
C1=CC=C(C=C1)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H16Cl3N3O3S/c19-18(20,21)16(23-14(25)10-11-4-2-1-3-5-11)24-17(28)22-13-8-6-12(7-9-13)15(26)27/h1-9,16H,10H2,(H,23,25)(H,26,27)(H2,22,24,28)
InChIKey
FSJAMTZSOTVYMB-UHFFFAOYSA-N
Compound name
4-[[2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.9978 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00508 195.6
[M+Na]+ 481.98702 199.2
[M-H]- 457.99052 199.3
[M+NH4]+ 477.03162 204.4
[M+K]+ 497.96096 192.5
[M+H-H2O]+ 441.99506 191.2
[M+HCOO]- 503.99600 196.7
[M+CH3COO]- 518.01165 228.2
[M+Na-2H]- 479.97247 195.2
[M]+ 458.99725 198.3
[M]- 458.99835 198.3
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.