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]+ 259.165236 154.0
[M+Na]+ 281.147178 156.6
[M-H]- 257.150684 154.1
[M+NH4]+ 276.191783 166.6
[M+K]+ 297.121118 161.0
[M+H-H2O]+ 241.155220 146.7
[M+HCOO]- 303.156161 166.7
[M+CH3COO]- 317.171811 192.5
[M+Na-2H]- 279.132626 155.5
[M]+ 258.15741142 149.6
[M]- 258.15850858 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