CID 10913285

1-benzyl-1,4,8,11-tetraazacyclotetradecane

Structural Information

Molecular Formula
C17H30N4
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=CC=C2
InChI
InChI=1S/C17H30N4/c1-2-6-17(7-3-1)16-21-14-5-10-19-12-11-18-8-4-9-20-13-15-21/h1-3,6-7,18-20H,4-5,8-16H2
InChIKey
WNEKVKFZHNGHEH-UHFFFAOYSA-N
Compound name
1-benzyl-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

290.24704 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.254316 171.5
[M+Na]+ 313.236258 170.7
[M-H]- 289.239764 164.6
[M+NH4]+ 308.280863 175.2
[M+K]+ 329.210198 165.1
[M+H-H2O]+ 273.244300 163.6
[M+HCOO]- 335.245241 176.9
[M+CH3COO]- 349.260891 175.0
[M+Na-2H]- 311.221706 171.9
[M]+ 290.24649142 153.2
[M]- 290.24758858 153.2
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