CID 4050802

N(1),n(6)-bis(3-chloro-2-methylphenyl)hexanediamide

Structural Information

Molecular Formula
C20H22Cl2N2O2
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CCCCC(=O)NC2=C(C(=CC=C2)Cl)C
InChI
InChI=1S/C20H22Cl2N2O2/c1-13-15(21)7-5-9-17(13)23-19(25)11-3-4-12-20(26)24-18-10-6-8-16(22)14(18)2/h5-10H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKey
GROAXFNJDXAKDX-UHFFFAOYSA-N
Compound name
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.10583 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11311 193.2
[M+Na]+ 415.09505 200.4
[M-H]- 391.09855 199.1
[M+NH4]+ 410.13965 205.8
[M+K]+ 431.06899 193.2
[M+H-H2O]+ 375.10309 186.4
[M+HCOO]- 437.10403 206.9
[M+CH3COO]- 451.11968 225.1
[M+Na-2H]- 413.08050 192.3
[M]+ 392.10528 198.4
[M]- 392.10638 198.4
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.