CID 3057071

Lk 32

Structural Information

Molecular Formula
C21H36Cl6N6O6
SMILES
C(CCl)OCN(COCCCl)C1=NC(=NC(=N1)N(COCCCl)COCCCl)N(COCCCl)COCCCl
InChI
InChI=1S/C21H36Cl6N6O6/c22-1-7-34-13-31(14-35-8-2-23)19-28-20(32(15-36-9-3-24)16-37-10-4-25)30-21(29-19)33(17-38-11-5-26)18-39-12-6-27/h1-18H2
InChIKey
HCJPTVFWOOSDQU-UHFFFAOYSA-N
Compound name
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.08276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.09004 228.2
[M+Na]+ 701.07198 227.9
[M-H]- 677.07548 223.5
[M+NH4]+ 696.11658 226.9
[M+K]+ 717.04592 228.3
[M+H-H2O]+ 661.08002 219.0
[M+HCOO]- 723.08096 220.0
[M+CH3COO]- 737.09661 268.6
[M+Na-2H]- 699.05743 223.9
[M]+ 678.08221 239.5
[M]- 678.08331 239.5
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.