CID 131190468

1936592-58-3

Structural Information

Molecular Formula

C₁₄H₂₀ClN₃O₂

SMILES

CC1=NC2=C(CCN(CC2)C(=O)OC(C)(C)C)C(=N1)Cl

InChI

InChI=1S/C14H20ClN3O2/c1-9-16-11-6-8-18(13(19)20-14(2,3)4)7-5-10(11)12(15)17-9/h5-8H2,1-4H3

InChIKey

VHVVYMYMCHZEMD-UHFFFAOYSA-N

Compound name

tert-butyl 4-chloro-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1244 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.131676	164.1
[M+Na]+	320.113618	172.4
[M-H]-	296.117124	165.7
[M+NH4]+	315.158223	177.3
[M+K]+	336.087558	173.1
[M+H-H2O]+	280.121660	155.6
[M+HCOO]-	342.122601	173.7
[M+CH3COO]-	356.138251	202.8
[M+Na-2H]-	318.099066	168.1
[M]+	297.12385142	164.0
[M]-	297.12494858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.