CID 503774

1-[(2,6-dichloropyridin-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane

Structural Information

Molecular Formula
C16H27Cl2N5
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC(=NC(=C2)Cl)Cl
InChI
InChI=1S/C16H27Cl2N5/c17-15-11-14(12-16(18)22-15)13-23-9-2-5-20-7-6-19-3-1-4-21-8-10-23/h11-12,19-21H,1-10,13H2
InChIKey
BOLSWSQFGOVHCQ-UHFFFAOYSA-N
Compound name
1-[(2,6-dichloropyridin-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

359.16434 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17162 182.9
[M+Na]+ 382.15356 185.2
[M-H]- 358.15706 174.6
[M+NH4]+ 377.19816 184.4
[M+K]+ 398.12750 177.5
[M+H-H2O]+ 342.16160 174.4
[M+HCOO]- 404.16254 177.6
[M+CH3COO]- 418.17819 185.4
[M+Na-2H]- 380.13901 180.9
[M]+ 359.16379 168.5
[M]- 359.16489 168.5
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