CID 2756058

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

Structural Information

Molecular Formula
C10H20N2O2
SMILES
CC(C)(C)OC(=O)N1CCCNCC1
InChI
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
InChIKey
WDPWEXWMQDRXAL-UHFFFAOYSA-N
Compound name
tert-butyl 1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3619
Patents

200.15248 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.159756 142.5
[M+Na]+ 223.141698 145.1
[M-H]- 199.145204 142.4
[M+NH4]+ 218.186303 157.2
[M+K]+ 239.115638 148.5
[M+H-H2O]+ 183.149740 135.3
[M+HCOO]- 245.150681 156.1
[M+CH3COO]- 259.166331 182.4
[M+Na-2H]- 221.127146 146.3
[M]+ 200.15193142 135.6
[M]- 200.15302858 135.6
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