CID 505649

1,1-dimethylpropyl 4-[n-[(3,4-dichlorophenyl)methyl]-3-isopropylsulfonyl-anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C25H29Cl2NO6S
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=CC=C2)S(=O)(=O)C(C)C
InChI
InChI=1S/C25H29Cl2NO6S/c1-6-25(4,5)34-24(31)22(29)14-23(30)28(15-17-10-11-20(26)21(27)12-17)18-8-7-9-19(13-18)35(32,33)16(2)3/h7-13,16H,6,14-15H2,1-5H3
InChIKey
YNAOFSGNEHRQRN-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-3-propan-2-ylsulfonylanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.10925 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.11653 216.0
[M+Na]+ 564.09847 220.4
[M-H]- 540.10197 223.5
[M+NH4]+ 559.14307 223.3
[M+K]+ 580.07241 216.9
[M+H-H2O]+ 524.10651 210.0
[M+HCOO]- 586.10745 219.3
[M+CH3COO]- 600.12310 247.9
[M+Na-2H]- 562.08392 213.2
[M]+ 541.10870 228.3
[M]- 541.10980 228.3
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.