CID 137963988

2225141-82-0

Structural Information

Molecular Formula
C16H25ClN4O2
SMILES
CC(C)C1=CN=C(N=C1N2CCN(CC2)C(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C16H25ClN4O2/c1-11(2)12-10-18-14(17)19-13(12)20-6-8-21(9-7-20)15(22)23-16(3,4)5/h10-11H,6-9H2,1-5H3
InChIKey
ZEFUCLUOYUALSZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-chloro-5-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1666 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17388 181.9
[M+Na]+ 363.15582 188.2
[M-H]- 339.15932 182.6
[M+NH4]+ 358.20042 191.0
[M+K]+ 379.12976 184.1
[M+H-H2O]+ 323.16386 172.2
[M+HCOO]- 385.16480 188.2
[M+CH3COO]- 399.18045 210.5
[M+Na-2H]- 361.14127 182.1
[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

No patent data available for this compound.