CID 41779

1,4,7,10,13,16-hexaazacyclooctadecane

Structural Information

Molecular Formula
C12H30N6
SMILES
C1CNCCNCCNCCNCCNCCN1
InChI
InChI=1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
InChIKey
RVJABZUDCPZPPM-UHFFFAOYSA-N
Compound name
1,4,7,10,13,16-hexazacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

769
Patents

258.2532 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.26048 169.0
[M+Na]+ 281.24242 166.2
[M-H]- 257.24592 153.8
[M+NH4]+ 276.28702 169.0
[M+K]+ 297.21636 160.4
[M+H-H2O]+ 241.25046 161.5
[M+HCOO]- 303.25140 165.9
[M+CH3COO]- 317.26705 169.1
[M+Na-2H]- 279.22787 167.9
[M]+ 258.25265 142.7
[M]- 258.25375 142.7
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