CID 46839494

1-tert-butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate

Structural Information

Molecular Formula
C12H22N2O4
SMILES
CC(C)(C)OC(=O)N1CCCNC(C1)C(=O)OC
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-9(8-14)10(15)17-4/h9,13H,5-8H2,1-4H3
InChIKey
YSYMUPJCVXOHAH-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 3-O-methyl 1,4-diazepane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

258.15796 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16524 154.0
[M+Na]+ 281.14718 156.6
[M-H]- 257.15068 154.1
[M+NH4]+ 276.19178 166.6
[M+K]+ 297.12112 161.0
[M+H-H2O]+ 241.15522 146.7
[M+HCOO]- 303.15616 166.7
[M+CH3COO]- 317.17181 192.5
[M+Na-2H]- 279.13263 155.5
[M]+ 258.15741 149.6
[M]- 258.15851 149.6
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