CID 86600711

845617-09-6

Structural Information

Molecular Formula
C12H18ClN5O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC=N2)Cl
InChI
InChI=1S/C12H18ClN5O2/c1-12(2,3)20-11(19)18-6-4-17(5-7-18)10-15-8-14-9(13)16-10/h8H,4-7H2,1-3H3
InChIKey
HKCOBQUGQBQOHL-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-chloro-1,3,5-triazin-2-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

299.1149 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12218 170.5
[M+Na]+ 322.10412 177.8
[M-H]- 298.10762 169.8
[M+NH4]+ 317.14872 179.5
[M+K]+ 338.07806 173.8
[M+H-H2O]+ 282.11216 160.0
[M+HCOO]- 344.11310 177.5
[M+CH3COO]- 358.12875 199.7
[M+Na-2H]- 320.08957 174.2
[M]+ 299.11435 170.3
[M]- 299.11545 170.3
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