CID 3060273

Brn 5639475

Structural Information

Molecular Formula
C20H28ClN3O3
SMILES
CCCCCCN1CCN(C(=O)C1=O)CC2=CC=C(C=C2)NC(=O)CCCl
InChI
InChI=1S/C20H28ClN3O3/c1-2-3-4-5-12-23-13-14-24(20(27)19(23)26)15-16-6-8-17(9-7-16)22-18(25)10-11-21/h6-9H,2-5,10-15H2,1H3,(H,22,25)
InChIKey
LUAFXUCLAWYVEW-UHFFFAOYSA-N
Compound name
3-chloro-N-[4-[(4-hexyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.18192 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18920 195.7
[M+Na]+ 416.17114 200.4
[M-H]- 392.17464 198.2
[M+NH4]+ 411.21574 204.8
[M+K]+ 432.14508 194.2
[M+H-H2O]+ 376.17918 186.0
[M+HCOO]- 438.18012 207.6
[M+CH3COO]- 452.19577 223.6
[M+Na-2H]- 414.15659 193.8
[M]+ 393.18137 198.0
[M]- 393.18247 198.0
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.