CID 71777706

N-{n-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1h-indol-1-yl)acetamide

Structural Information

Molecular Formula
C20H19Cl2N5O2
SMILES
CC(=O)NC1=C(C=C(C=C1Cl)CN=C(N)NC(=O)CN2C=CC3=CC=CC=C32)Cl
InChI
InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)
InChIKey
PTYGSLKLIDGJBA-UHFFFAOYSA-N
Compound name
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-2-indol-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

431.09158 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.09886 203.2
[M+Na]+ 454.08080 210.9
[M-H]- 430.08430 210.3
[M+NH4]+ 449.12540 215.2
[M+K]+ 470.05474 204.3
[M+H-H2O]+ 414.08884 195.2
[M+HCOO]- 476.08978 219.5
[M+CH3COO]- 490.10543 235.9
[M+Na-2H]- 452.06625 203.5
[M]+ 431.09103 208.2
[M]- 431.09213 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe