CID 50986452

Tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

Structural Information

Molecular Formula
C10H18N2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2C1C2
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12/h7-8,11H,4-6H2,1-3H3
InChIKey
MALCQJIQWIWGOV-UHFFFAOYSA-N
Compound name
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

198.13683 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.14411 154.5
[M+Na]+ 221.12605 162.6
[M-H]- 197.12955 155.3
[M+NH4]+ 216.17065 167.1
[M+K]+ 237.09999 159.2
[M+H-H2O]+ 181.13409 147.9
[M+HCOO]- 243.13503 168.5
[M+CH3COO]- 257.15068 185.0
[M+Na-2H]- 219.11150 158.9
[M]+ 198.13628 154.7
[M]- 198.13738 154.7
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