CID 505664

1,1-dimethylpropyl 4-((3,4-dichlorobenzyl){4-[(methylamino)sulfonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C23H26Cl2N2O6S
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)S(=O)(=O)NC
InChI
InChI=1S/C23H26Cl2N2O6S/c1-5-23(2,3)33-22(30)20(28)13-21(29)27(14-15-6-11-18(24)19(25)12-15)16-7-9-17(10-8-16)34(31,32)26-4/h6-12,26H,5,13-14H2,1-4H3
InChIKey
JDEZYSWIALUEES-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(methylsulfamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.08887 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.09615 215.2
[M+Na]+ 551.07809 219.8
[M-H]- 527.08159 222.8
[M+NH4]+ 546.12269 222.7
[M+K]+ 567.05203 216.0
[M+H-H2O]+ 511.08613 208.9
[M+HCOO]- 573.08707 220.9
[M+CH3COO]- 587.10272 246.6
[M+Na-2H]- 549.06354 214.6
[M]+ 528.08832 226.5
[M]- 528.08942 226.5
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.