CID 71647831

544696-02-8

Structural Information

Molecular Formula
C16H25ClN4O2
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CN(C)C2=NC(=NC=C2)Cl
InChI
InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)11-20(4)13-5-8-18-14(17)19-13/h5,8,12H,6-7,9-11H2,1-4H3
InChIKey
FCZKGSSWWJGAOJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.1666 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17388 181.5
[M+Na]+ 363.15582 186.5
[M-H]- 339.15932 184.5
[M+NH4]+ 358.20042 192.0
[M+K]+ 379.12976 183.4
[M+H-H2O]+ 323.16386 171.8
[M+HCOO]- 385.16480 191.8
[M+CH3COO]- 399.18045 213.9
[M+Na-2H]- 361.14127 183.4
[M]+ 340.16605 182.7
[M]- 340.16715 182.7
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