CID 39345748

Tert-butyl 4-chloro-5h,6h,7h,8h,9h-pyrimido[4,5-d]azepine-7-carboxylate

Structural Information

Molecular Formula
C13H18ClN3O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)N=CN=C2Cl
InChI
InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3
InChIKey
OWQQLMMARYLDAW-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

283.10876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11604 159.8
[M+Na]+ 306.09798 167.6
[M-H]- 282.10148 161.2
[M+NH4]+ 301.14258 173.2
[M+K]+ 322.07192 168.4
[M+H-H2O]+ 266.10602 151.1
[M+HCOO]- 328.10696 169.7
[M+CH3COO]- 342.12261 198.9
[M+Na-2H]- 304.08343 165.0
[M]+ 283.10821 159.0
[M]- 283.10931 159.0
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