CID 387349

Nsc681103

Structural Information

Molecular Formula
C14H28N4O4
SMILES
CCOC(=O)N1CCNCCN(CCNCC1)C(=O)OCC
InChI
InChI=1S/C14H28N4O4/c1-3-21-13(19)17-9-5-15-7-11-18(14(20)22-4-2)12-8-16-6-10-17/h15-16H,3-12H2,1-2H3
InChIKey
SIUKZWPJXGDBKB-UHFFFAOYSA-N
Compound name
diethyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

316.21106 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21834 177.1
[M+Na]+ 339.20028 178.4
[M-H]- 315.20378 168.9
[M+NH4]+ 334.24488 181.5
[M+K]+ 355.17422 177.0
[M+H-H2O]+ 299.20832 170.6
[M+HCOO]- 361.20926 184.0
[M+CH3COO]- 375.22491 192.8
[M+Na-2H]- 337.18573 174.5
[M]+ 316.21051 167.7
[M]- 316.21161 167.7
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