CID 165788111

Tert-butyl 4-chloro-1,3,11-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8-tetraene-11-carboxylate

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
CC(C)(C)OC(=O)N1CCN2C(=CC3=C2N=C(C=C3)Cl)C1
InChI
InChI=1S/C15H18ClN3O2/c1-15(2,3)21-14(20)18-6-7-19-11(9-18)8-10-4-5-12(16)17-13(10)19/h4-5,8H,6-7,9H2,1-3H3
InChIKey
SUOOTQDIFKCIRK-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.10876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 169.1
[M+Na]+ 330.09798 182.6
[M+NH4]+ 325.14258 176.6
[M+K]+ 346.07192 178.0
[M-H]- 306.10148 169.2
[M+Na-2H]- 328.08343 173.1
[M]+ 307.10821 171.3
[M]- 307.10931 171.3
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

No patent data available for this compound.