CID 114666

13673-54-6

Structural Information

Molecular Formula
C24H18Cl5NO4S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C24H18Cl5NO4S/c25-17-18(26)20(28)22(21(29)19(17)27)34-23(31)16(13-35-12-15-9-5-2-6-10-15)30-24(32)33-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,30,32)/t16-/m0/s1
InChIKey
KHJLTTGEVZUKSI-INIZCTEOSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) (2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.93994 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.94722 215.4
[M+Na]+ 613.92916 221.1
[M-H]- 589.93266 219.9
[M+NH4]+ 608.97376 220.6
[M+K]+ 629.90310 216.0
[M+H-H2O]+ 573.93720 210.4
[M+HCOO]- 635.93814 207.5
[M+CH3COO]- 649.95379 246.9
[M+Na-2H]- 611.91461 209.7
[M]+ 590.93939 223.3
[M]- 590.94049 223.3
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.