CID 22121934

Tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C11H22N2O2
SMILES
CC1CN(CCCN1)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
InChIKey
GDTFCUXOVITPHU-UHFFFAOYSA-N
Compound name
tert-butyl 3-methyl-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

214.16812 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.17540 146.3
[M+Na]+ 237.15734 149.4
[M-H]- 213.16084 146.4
[M+NH4]+ 232.20194 160.7
[M+K]+ 253.13128 152.7
[M+H-H2O]+ 197.16538 139.2
[M+HCOO]- 259.16632 159.6
[M+CH3COO]- 273.18197 186.3
[M+Na-2H]- 235.14279 149.0
[M]+ 214.16757 140.1
[M]- 214.16867 140.1
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