CID 22617733

190900-23-3

Structural Information

Molecular Formula
C10H19N3O2
SMILES
CC(C)(C)OC(=O)N1CCC(=NCC1)N
InChI
InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13/h4-7H2,1-3H3,(H2,11,12)
InChIKey
QRDAUFCKARVOQT-UHFFFAOYSA-N
Compound name
tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

213.14772 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.15500 145.2
[M+Na]+ 236.13694 149.3
[M-H]- 212.14044 146.7
[M+NH4]+ 231.18154 159.9
[M+K]+ 252.11088 153.4
[M+H-H2O]+ 196.14498 137.4
[M+HCOO]- 258.14592 162.0
[M+CH3COO]- 272.16157 189.5
[M+Na-2H]- 234.12239 149.1
[M]+ 213.14717 140.2
[M]- 213.14827 140.2
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