CID 1508094

41378-98-7

Structural Information

Molecular Formula
C12H20N4O4
SMILES
CC(=O)N1CN(CN(CN(C1)C(=O)C)C(=O)C)C(=O)C
InChI
InChI=1S/C12H20N4O4/c1-9(17)13-5-14(10(2)18)7-16(12(4)20)8-15(6-13)11(3)19/h5-8H2,1-4H3
InChIKey
YRXAGMCNKRPUKD-UHFFFAOYSA-N
Compound name
1-(3,5,7-triacetyl-1,3,5,7-tetrazocan-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

284.14847 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.155746 164.0
[M+Na]+ 307.137688 168.7
[M-H]- 283.141194 163.6
[M+NH4]+ 302.182293 169.0
[M+K]+ 323.111628 169.3
[M+H-H2O]+ 267.145730 159.4
[M+HCOO]- 329.146671 169.2
[M+CH3COO]- 343.162321 230.2
[M+Na-2H]- 305.123136 160.7
[M]+ 284.14792142 163.5
[M]- 284.14901858 163.5
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