CID 3058805

75615-93-9

Structural Information

Molecular Formula
C21H20Cl2N2O2
SMILES
CC(C)(C#C)NCC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C21H20Cl2N2O2/c1-5-21(2,3)24-13-19(26)25(4)18-11-10-14(22)12-16(18)20(27)15-8-6-7-9-17(15)23/h1,6-12,24H,13H2,2-4H3
InChIKey
KGLNISHBTWDCGC-UHFFFAOYSA-N
Compound name
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl-2-(2-methylbut-3-yn-2-ylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

402.09018 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09746 200.0
[M+Na]+ 425.07940 209.3
[M-H]- 401.08290 204.8
[M+NH4]+ 420.12400 210.8
[M+K]+ 441.05334 201.3
[M+H-H2O]+ 385.08744 187.6
[M+HCOO]- 447.08838 207.5
[M+CH3COO]- 461.10403 232.3
[M+Na-2H]- 423.06485 198.1
[M]+ 402.08963 199.1
[M]- 402.09073 199.1
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

patents stripe