CID 10084082

1-benzyl-1,4,7,10-tetraazacyclododecane

Structural Information

Molecular Formula
C15H26N4
SMILES
C1CNCCN(CCNCCN1)CC2=CC=CC=C2
InChI
InChI=1S/C15H26N4/c1-2-4-15(5-3-1)14-19-12-10-17-8-6-16-7-9-18-11-13-19/h1-5,16-18H,6-14H2
InChIKey
FURLCQRFFWBENR-UHFFFAOYSA-N
Compound name
1-benzyl-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

262.21576 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.22304 164.1
[M+Na]+ 285.20498 164.6
[M-H]- 261.20848 157.0
[M+NH4]+ 280.24958 169.2
[M+K]+ 301.17892 159.3
[M+H-H2O]+ 245.21302 156.4
[M+HCOO]- 307.21396 171.1
[M+CH3COO]- 321.22961 168.6
[M+Na-2H]- 283.19043 165.7
[M]+ 262.21521 147.4
[M]- 262.21631 147.4
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