CID 458873

S-[2-[4-[2-(3,5-dichloro-2-hydroxy-4-methyl-anilino)-2-oxo-ethyl]anilino]-2-oxo-ethyl] ethanethioate

Structural Information

Molecular Formula
C19H18Cl2N2O4S
SMILES
CC1=C(C=C(C(=C1Cl)O)NC(=O)CC2=CC=C(C=C2)NC(=O)CSC(=O)C)Cl
InChI
InChI=1S/C19H18Cl2N2O4S/c1-10-14(20)8-15(19(27)18(10)21)23-16(25)7-12-3-5-13(6-4-12)22-17(26)9-28-11(2)24/h3-6,8,27H,7,9H2,1-2H3,(H,22,26)(H,23,25)
InChIKey
LMEIFJMHELAAQX-UHFFFAOYSA-N
Compound name
S-[2-[4-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.03644 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04372 196.0
[M+Na]+ 463.02566 202.9
[M-H]- 439.02916 201.4
[M+NH4]+ 458.07026 206.4
[M+K]+ 478.99960 196.2
[M+H-H2O]+ 423.03370 190.5
[M+HCOO]- 485.03464 203.0
[M+CH3COO]- 499.05029 228.5
[M+Na-2H]- 461.01111 192.5
[M]+ 440.03589 203.0
[M]- 440.03699 203.0
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.