CID 47847921

Serine hydrolase inhibitor-2

Structural Information

Molecular Formula
C16H24N4O3
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)NC2=CC=CC=N2
InChI
InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-10-6-9-19(11-12-20)14(21)18-13-7-4-5-8-17-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,17,18,21)
InChIKey
HVPVEUGPZNUXSL-UHFFFAOYSA-N
Compound name
tert-butyl 4-(pyridin-2-ylcarbamoyl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.18484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19212 174.2
[M+Na]+ 343.17406 176.5
[M-H]- 319.17756 177.3
[M+NH4]+ 338.21866 183.2
[M+K]+ 359.14800 179.6
[M+H-H2O]+ 303.18210 163.7
[M+HCOO]- 365.18304 188.0
[M+CH3COO]- 379.19869 206.9
[M+Na-2H]- 341.15951 176.8
[M]+ 320.18429 168.9
[M]- 320.18539 168.9
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

No patent data available for this compound.