CID 398744

1,5,9-trimethyl-1,5,9-triazacyclododecane

Structural Information

Molecular Formula
C12H27N3
SMILES
CN1CCCN(CCCN(CCC1)C)C
InChI
InChI=1S/C12H27N3/c1-13-7-4-9-14(2)11-6-12-15(3)10-5-8-13/h4-12H2,1-3H3
InChIKey
LRPVVAOGGZFVFO-UHFFFAOYSA-N
Compound name
1,5,9-trimethyl-1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2125
Patents

213.2205 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.22778 153.5
[M+Na]+ 236.20972 157.4
[M-H]- 212.21322 149.7
[M+NH4]+ 231.25432 165.5
[M+K]+ 252.18366 156.5
[M+H-H2O]+ 196.21776 147.9
[M+HCOO]- 258.21870 166.0
[M+CH3COO]- 272.23435 184.1
[M+Na-2H]- 234.19517 154.1
[M]+ 213.21995 144.2
[M]- 213.22105 144.2
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

patents stripe