CID 115590665

1601377-56-3

Structural Information

Molecular Formula
C14H21ClN4O2
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=N2)Cl
InChI
InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-6-4-5-18(7-8-19)12-10-16-9-11(15)17-12/h9-10H,4-8H2,1-3H3
InChIKey
WZBWPFKXNKAUFJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(6-chloropyrazin-2-yl)-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1353 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14258 168.7
[M+Na]+ 335.12452 174.9
[M-H]- 311.12802 170.5
[M+NH4]+ 330.16912 178.2
[M+K]+ 351.09846 175.8
[M+H-H2O]+ 295.13256 157.1
[M+HCOO]- 357.13350 177.0
[M+CH3COO]- 371.14915 203.1
[M+Na-2H]- 333.10997 171.7
[M]+ 312.13475 165.9
[M]- 312.13585 165.9
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.